5-benzenesulfonamido-N-cyclopentyl-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 346086
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC3CCCC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H26N4O3S/c1-3-26-15(2)23-20-14-17(25-30(28,29)18-11-5-4-6-12-18)13-19(21(20)26)22(27)24-16-9-7-8-10-16/h4-6,11-14,16,25H,3,7-10H2,1-2H3,(H,24,27)
• InChIKey: XHQQRKGMZNLMHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5775185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.314418
• LogD (pH = 7.4): 2.6648955
• Log P: 2.7444768
• 摩尔折射率: 116.275 cm^3
• 极化性: 46.180336 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.33
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4