1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 817733
• 分子式: C17H14F2N2O4
• 平均质量: 348.3008664
• 单一同位素质量: 348.09216338
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCO)Cc1c(F)cccc1F
• Canonical SMILES: OCCn1c(=O)n(c2c1cc(cc2)C(=O)O)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H14F2N2O4/c18-12-2-1-3-13(19)11(12)9-21-14-5-4-10(16(23)24)8-15(14)20(6-7-22)17(21)25/h1-5,8,22H,6-7,9H2,(H,23,24)
• InChIKey: HLIHBEHFKYZENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2,6-difluorobenzyl)-3-(2-hydroxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9714274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6758336
• LogD (pH = 7.4): -0.9624625
• Log P: 2.212766
• 摩尔折射率: 84.8205 cm^3
• 极化性: 31.360897 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.19
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5