1-(cyclopropylmethyl)-3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 425618
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)Cc1nc2n(c1)cccc2C
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1cn3c(n1)c(C)ccc3)c(=O)n2CC1CC1
• InChI: InChI=1S/C21H20N4O3/c1-13-3-2-8-23-11-16(22-19(13)23)12-25-18-9-15(20(26)27)6-7-17(18)24(21(25)28)10-14-4-5-14/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,26,27)
• InChIKey: FXZODZKYSUHFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.975665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0247662
• LogD (pH = 7.4): 0.6038114
• Log P: 1.0002908
• 摩尔折射率: 104.4348 cm^3
• 极化性: 38.896904 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.06
• 极化表面积: 81.53 Å^2
• 可自由旋转的化学键: 5