3-(4-hydroxybutyl)-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 769828
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(=O)n(c2c(n1CCCCO)cc(C(=O)O)cc2)CCc1ccccc1
• Canonical SMILES: OCCCCn1c(=O)n(c2c1cc(cc2)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-13-5-4-11-21-18-14-16(19(24)25)8-9-17(18)22(20(21)26)12-10-15-6-2-1-3-7-15/h1-3,6-9,14,23H,4-5,10-13H2,(H,24,25)
• InChIKey: YPOQFDRTELKDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxybutyl)-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-(4-hydroxybutyl)-2-oxo-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-(4-hydroxybutyl)-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9772246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2619857
• LogD (pH = 7.4): -0.3786417
• Log P: 2.7933457
• 摩尔折射率: 98.6527 cm^3
• 极化性: 37.35657 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 8