5-benzenesulfonamido-N-benzyl-N,1-diethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 342289
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N(Cc3ccccc3)CC)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-4-29(18-20-12-8-6-9-13-20)26(31)23-16-21(17-24-25(23)30(5-2)19(3)27-24)28-34(32,33)22-14-10-7-11-15-22/h6-17,28H,4-5,18H2,1-3H3
• InChIKey: MFHKJQZYZLXUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzenesulfonamido-N-benzyl-N,1-diethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzenesulfonamido-N-benzyl-N,3-diethyl-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: N-benzyl-N,1-diethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5762787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2777736
• LogD (pH = 7.4): 3.615851
• Log P: 3.696496
• 摩尔折射率: 134.1197 cm^3
• 极化性: 52.81912 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.26
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5