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

• ChemBase编号: 767819
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCC)NC(C)(C)C
• Canonical SMILES: CCNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H32N4O3S/c1-6-20-16-12-15(18(24)23-9-7-8-22(5)10-11-23)13-17(14-16)27(25,26)21-19(2,3)4/h12-14,20-21H,6-11H2,1-5H3
• InChIKey: MPPMAMGZQYSWJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.933501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3756953
• LogD (pH = 7.4): 0.3521633
• Log P: 0.89157015
• 摩尔折射率: 111.6479 cm^3
• 极化性: 42.482468 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: 1.92
• LOG S: -2.55
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3