2-{2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamido}benzamide

• ChemBase ID: 223901
• Molecular Formular: C19H17N5O4
• Molecular Mass: 379.36938
• Monoisotopic Mass: 379.12805405
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O4/c20-18(27)12-5-1-4-8-15(12)23-16(25)9-21-17(26)10-24-11-22-14-7-3-2-6-13(14)19(24)28/h1-8,11H,9-10H2,(H2,20,27)(H,21,26)(H,23,25)
• InChIKey: VRYOSVSZYCFDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamido}benzamide
• IUPAC Traditional name: 2-{2-[2-(4-oxoquinazolin-3-yl)acetamido]acetamido}benzamide

Database IDs

• PubChem SID: 164279811
• PubChem CID: 49652581

CALCULATED PROPERTIES

• Acid pKa: 11.782313
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.25492236
• LogD (pH = 7.4): 0.25602952
• Log P: 0.25606012
• Molar Refractivity: 104.0399 cm^3
• Polarizability: 37.2627 Å^3
• Polar Surface Area: 133.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds