N-tert-butyl-3-(cyclopentylamino)-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 684533
• 分子式: C22H36N4O3S
• 平均质量: 436.61124
• 单一同位素质量: 436.25081203
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NC1CCCC1)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NC2CCCC2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C22H36N4O3S/c1-22(2,3)24-30(28,29)20-15-17(14-19(16-20)23-18-8-5-6-9-18)21(27)26-11-7-10-25(4)12-13-26/h14-16,18,23-24H,5-13H2,1-4H3
• InChIKey: IFSUTKWRFVMKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-(cyclopentylamino)-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(cyclopentylamino)-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
• 别名: N-(tert-butyl)-3-(cyclopentylamino)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.931605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37734503
• LogD (pH = 7.4): 1.3505607
• Log P: 1.889464
• 摩尔折射率: 123.3125 cm^3
• 极化性: 47.27288 Å^3
• 极化表面积: 81.75 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: 3.0
• LOG S: -3.42
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5