2-(methoxymethyl)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 373841
• 分子式: C24H26N6O4
• 平均质量: 462.50104
• 单一同位素质量: 462.20155334
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H26N6O4/c1-15-20(28-34-27-15)13-29(2)24(32)18-11-17(25-22(31)10-16-8-6-5-7-9-16)12-19-23(18)30(3)21(26-19)14-33-4/h5-9,11-12H,10,13-14H2,1-4H3,(H,25,31)
• InChIKey: DFEACLIWSRRCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-N,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: 2-(methoxymethyl)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.242262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3197377
• LogD (pH = 7.4): 1.3282164
• Log P: 1.3283263
• 摩尔折射率: 128.2685 cm^3
• 极化性: 48.260845 Å^3
• 极化表面积: 115.38 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: 8
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.5
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7