1-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 651080
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c(n1CCCn1c(ncc1)C)cc(C(=O)O)cc2)CC1CC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CCCn1ccnc1C)c(=O)n2CC1CC1
• InChI: InChI=1S/C19H22N4O3/c1-13-20-7-10-21(13)8-2-9-22-17-11-15(18(24)25)5-6-16(17)23(19(22)26)12-14-3-4-14/h5-7,10-11,14H,2-4,8-9,12H2,1H3,(H,24,25)
• InChIKey: WSWBUTMLCGDEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.977098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46605414
• LogD (pH = 7.4): 0.13939431
• Log P: 0.44745502
• 摩尔折射率: 96.6714 cm^3
• 极化性: 36.452164 Å^3
• 极化表面积: 78.67 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: 2.78
• LOG S: -4.16
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 7