5-(2-methoxyacetamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 580083
• 分子式: C24H26N6O4
• 平均质量: 462.50104
• 单一同位素质量: 462.20155334
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1nonc1C)C)CCc1ccccc1
• InChI: InChI=1S/C24H26N6O4/c1-16-21(28-34-27-16)13-29(2)24(32)19-11-18(26-22(31)14-33-3)12-20-23(19)30(15-25-20)10-9-17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,26,31)
• InChIKey: KAGNEFQSFOWFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3168502
• LogD (pH = 7.4): 1.3831179
• Log P: 1.3840561
• 摩尔折射率: 128.4735 cm^3
• 极化性: 48.189404 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.94
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 8