3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 637009
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(=O)n(c2c(n1CCC(C)C)ccc(c2)C(=O)O)CCN(C)C
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCN(C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)7-8-19-14-6-5-13(16(21)22)11-15(14)20(17(19)23)10-9-18(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,22)
• InChIKey: AQPQJUXONSYDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9358203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20367466
• LogD (pH = 7.4): -0.25180382
• Log P: -0.19878262
• 摩尔折射率: 89.9241 cm^3
• 极化性: 34.1928 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.84
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 7