2-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 369795
• 分子式: C18H12N2O4
• 平均质量: 320.29888
• 单一同位素质量: 320.07970687
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C18H12N2O4/c1-9-6-16(21)24-15-8-10(2-4-12(9)15)17-19-13-5-3-11(18(22)23)7-14(13)20-17/h2-8H,1H3,(H,19,20)(H,22,23)
• InChIKey: OZKKNNBUAHJSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(4-methyl-2-oxochromen-7-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9774213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2674279
• LogD (pH = 7.4): -0.1565211
• Log P: 1.6592194
• 摩尔折射率: 97.0989 cm^3
• 极化性: 34.44696 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.53
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 2