4-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase编号: 219876
• 分子式: C16H12N2O4
• 平均质量: 296.27748
• 单一同位素质量: 296.07970687
• SMILES: c1(=O)n(c(nc2c1cc(cc2)O)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12N2O4/c1-9-17-14-7-6-12(19)8-13(14)15(20)18(9)11-4-2-10(3-5-11)16(21)22/h2-8,19H,1H3,(H,21,22)
• InChIKey: LOBTVGLXNZYRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC传统名: 4-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)benzoic acid

登记号

• PubChem SID: 164275786
• PubChem CID: 17571752

理论计算性质

• Acid pKa: 4.0657883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56230533
• LogD (pH = 7.4): -1.1387378
• Log P: 2.0090926
• 摩尔折射率: 81.3013 cm^3
• 极化性: 29.558546 Å^3
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds