3-(2-hydroxyethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 663917
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(=O)n(c2c(n1CCO)cc(C(=O)O)cc2)CCC(C)C
• Canonical SMILES: OCCn1c2cc(ccc2n(c1=O)CCC(C)C)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-10(2)5-6-16-12-4-3-11(14(19)20)9-13(12)17(7-8-18)15(16)21/h3-4,9-10,18H,5-8H2,1-2H3,(H,19,20)
• InChIKey: CHEKVWYEFOAWPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.977172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28239655
• LogD (pH = 7.4): -1.3582097
• Log P: 1.8138071
• 摩尔折射率: 78.1973 cm^3
• 极化性: 29.643364 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 2.85
• LOG S: -3.77
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6