3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 220717
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: n1(c(=O)c2c(nc1C)cc(C(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C17H14N2O4/c1-10-18-15-9-11(17(21)22)3-8-14(15)16(20)19(10)12-4-6-13(23-2)7-5-12/h3-9H,1-2H3,(H,21,22)
• InChIKey: KGVKKAMNNJVRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methyl-4-oxoquinazoline-7-carboxylic acid

Database IDs

• PubChem SID: 164276627
• PubChem CID: 24281248

CALCULATED PROPERTIES

• Acid pKa: 3.4658356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13049078
• LogD (pH = 7.4): -1.2303236
• Log P: 2.1549866
• Molar Refractivity: 85.7836 cm^3
• Polarizability: 31.462234 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds