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

• ChemBase编号: 468473
• 分子式: C22H32N4O3S2
• 平均质量: 464.64448
• 单一同位素质量: 464.1915829
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1sccc1)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NCc2cccs2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C22H32N4O3S2/c1-22(2,3)24-31(28,29)20-14-17(21(27)26-9-6-8-25(4)10-11-26)13-18(15-20)23-16-19-7-5-12-30-19/h5,7,12-15,23-24H,6,8-11,16H2,1-4H3
• InChIKey: UMQJPLPGCPBQTR-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-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(thiophen-2-ylmethyl)amino]benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-[(2-thienylmethyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.930467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.093461566
• LogD (pH = 7.4): 1.633533
• Log P: 2.1721168
• 摩尔折射率: 128.4018 cm^3
• 极化性: 48.894474 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: 2.62
• LOG S: -3.85
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6