K788-6800 Screening compound: N-butyl-4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-methylbenzamide

K788-6800 Screening compound: N-butyl-4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-methylbenzamide
K788-6800 Screening compound: N-butyl-4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6800
N-butyl-4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-methylbenzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-6800

Molecular Formula

C28H27ClN2O3 (C28 H27 ClN2 O3)

Compound Name

N-butyl-4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-methylbenzamide

IUPAC name

N-butyl-4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzoxazin-2-ylidene]methyl}-N-methylbenzamide

SMILES

CCCCN(C)C(c1ccc(/C=C2\Oc(cccc3)c3N(Cc(cc3)ccc3Cl)C2=O)cc1)=O

InChI

InChI=1S/C28H27ClN2O3/c1-3-4-17-30(2)27(32)22-13-9-20(10-14-22)18-26-28(33)31(19-21-11-15-23(29)16-12-21)24-7-5-6-8-25(24)34-26/h5-16,18H,3-4,17,19H2,1-2H3

InChI Key

SWJVPLMEYDSYAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.99

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.664

Distribution Coefficient, logD

5.664

Water Solubility, LogSw

-5.99

Polar Surface Area

39.433

Acid Dissociation Constant (pKa)

26.48

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

K788-6800 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-6800 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6800?
Check Price and Availability of K788-6800, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K788-6800 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6800
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6800
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K788-6800 available by request