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

• ChemBase编号: 474650
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(=O)n(c2c(n1C)cc(C(=O)O)cc2)CCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(C)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C17H16N2O3/c1-18-15-11-13(16(20)21)7-8-14(15)19(17(18)22)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,20,21)
• InChIKey: UNKZBVVCJNCHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9779584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3754706
• LogD (pH = 7.4): -0.2654504
• Log P: 2.9061253
• 摩尔折射率: 82.8504 cm^3
• 极化性: 31.205729 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.3
• 极化表面积: 64.23 Å^2
• 可自由旋转的化学键: 4