2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 368172
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1ccccn1)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c26-21(27)17-9-10-19-20(14-17)25(15-18-8-4-5-12-23-18)22(28)24(19)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,26,27)
• InChIKey: OYJQWQBCAJAQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7419565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9569333
• LogD (pH = 7.4): 0.3284935
• Log P: 2.8466225
• 摩尔折射率: 104.7839 cm^3
• 极化性: 39.893055 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.79
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 6