N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(2-methylpropyl)amino]benzene-1-sulfonamide

• ChemBase编号: 326272
• 分子式: C21H36N4O3S
• 平均质量: 424.60054
• 单一同位素质量: 424.25081203
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCC(C)C)NC(C)(C)C
• Canonical SMILES: CC(CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C21H36N4O3S/c1-16(2)15-22-18-12-17(20(26)25-9-7-8-24(6)10-11-25)13-19(14-18)29(27,28)23-21(3,4)5/h12-14,16,22-23H,7-11,15H2,1-6H3
• InChIKey: XTVRUFNDYZJGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(2-methylpropyl)amino]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(2-methylpropyl)amino]benzenesulfonamide
• 别名: N-(tert-butyl)-3-(isobutylamino)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48855874
• LogD (pH = 7.4): 1.2397277
• Log P: 1.7790654
• 摩尔折射率: 120.6435 cm^3
• 极化性: 46.158348 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5