2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase编号: 311258
• 分子式: C16H12N2O3
• 平均质量: 280.27808
• 单一同位素质量: 280.08479225
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16(20)21/h2-9H,1H3,(H,20,21)
• InChIKey: NVCRIJIVAAYRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC传统名: 2-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
• 别名: 2-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid

登记号

• CAS号: 4005-06-5
• MDL号: MFCD02197929

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22624956
• LogD (pH = 7.4): -1.0899494
• Log P: 2.3126578
• 摩尔折射率: 79.3204 cm^3
• 极化性: 28.928528 Å^3
• 极化表面积: 69.97 Å^2