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

• ChemBase编号: 647629
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(=O)n(c2c(n1CCn1c(ncc1)C)cc(C(=O)O)cc2)CC1CC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CCn1ccnc1C)c(=O)n2CC1CC1
• InChI: InChI=1S/C18H20N4O3/c1-12-19-6-7-20(12)8-9-21-16-10-14(17(23)24)4-5-15(16)22(18(21)25)11-13-2-3-13/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,23,24)
• InChIKey: QDGHCKWZZYLMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9767907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4060322
• LogD (pH = 7.4): 0.07468358
• Log P: 0.387173
• 摩尔折射率: 91.806 cm^3
• 极化性: 34.618454 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 2.44
• LOG S: -3.76
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 6