1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 432117
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: n1(c2c(C(=O)N(Cc3cscc3)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cscc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C26H28N4O2S/c1-17(2)25(31)28-21-12-22(26(32)29(4)14-20-10-11-33-16-20)24-23(13-21)27-18(3)30(24)15-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,28,31)
• InChIKey: ZGGXUXZNYLLDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N,2-dimethyl-6-(2-methylpropanamido)-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-(3-thienylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.400344
• LogD (pH = 7.4): 4.611293
• Log P: 4.6148577
• 摩尔折射率: 133.5731 cm^3
• 极化性: 51.08597 Å^3
• 极化表面积: 67.23 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: 4.96
• LOG S: -7.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6