3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid

• ChemBase ID: 221712
• Molecular Formular: C15H17N3O6
• Molecular Mass: 335.31198
• Monoisotopic Mass: 335.11173528
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)O
• Canonical SMILES: COc1cc2c(=O)n(CC(=O)NCCC(=O)O)cnc2cc1OC
• InChI: InChI=1S/C15H17N3O6/c1-23-11-5-9-10(6-12(11)24-2)17-8-18(15(9)22)7-13(19)16-4-3-14(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: MNHKYRIYOGQJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164277622
• PubChem CID: 29148053

CALCULATED PROPERTIES

• Acid pKa: 3.5762343
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7128727
• LogD (pH = 7.4): -4.120942
• Log P: -0.9989303
• Molar Refractivity: 84.31 cm^3
• Polarizability: 31.143707 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds