N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[3-(methylsulfanyl)propyl]amino}benzene-1-sulfonamide

• ChemBase编号: 763227
• 分子式: C21H36N4O3S2
• 平均质量: 456.66554
• 单一同位素质量: 456.22288303
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCCCSC)NC(C)(C)C
• Canonical SMILES: CSCCCNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H36N4O3S2/c1-21(2,3)23-30(27,28)19-15-17(14-18(16-19)22-8-6-13-29-5)20(26)25-10-7-9-24(4)11-12-25/h14-16,22-23H,6-13H2,1-5H3
• InChIKey: IOJKOSDYISTGLM-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-{[3-(methylsulfanyl)propyl]amino}benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[3-(methylsulfanyl)propyl]amino}benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-{[3-(methylthio)propyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7244147
• LogD (pH = 7.4): 1.0036322
• Log P: 1.5429986
• 摩尔折射率: 128.7366 cm^3
• 极化性: 49.221928 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.55
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7