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

• ChemBase编号: 708246
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(=O)n(c2c(n1CCCN(C)C)cc(C(=O)O)cc2)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCCN(C)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)8-11-21-15-7-6-14(17(22)23)12-16(15)20(18(21)24)10-5-9-19(3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,23)
• InChIKey: IVYUABRGJPXRQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9776096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15480973
• LogD (pH = 7.4): -0.16199787
• Log P: -0.14805792
• 摩尔折射率: 94.7895 cm^3
• 极化性: 36.030724 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.66
• LOG S: -3.05
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 8