5-benzenesulfonamido-1-ethyl-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 398478
• 分子式: C24H26N4O3S2
• 平均质量: 482.61824
• 单一同位素质量: 482.14463271
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC(Cc3cscc3)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C24H26N4O3S2/c1-4-28-17(3)26-22-14-19(27-33(30,31)20-8-6-5-7-9-20)13-21(23(22)28)24(29)25-16(2)12-18-10-11-32-15-18/h5-11,13-16,27H,4,12H2,1-3H3,(H,25,29)
• InChIKey: BWFWWVJCPDXNHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5775166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1698928
• LogD (pH = 7.4): 3.5203466
• Log P: 3.5999298
• 摩尔折射率: 130.754 cm^3
• 极化性: 51.47168 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 4.84
• LOG S: -5.67
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6