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

• ChemBase编号: 759549
• 分子式: C22H38N4O3S
• 平均质量: 438.62712
• 单一同位素质量: 438.2664621
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCC(CC)C)NC(C)(C)C
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C22H38N4O3S/c1-7-17(2)16-23-19-13-18(21(27)26-10-8-9-25(6)11-12-26)14-20(15-19)30(28,29)24-22(3,4)5/h13-15,17,23-24H,7-12,16H2,1-6H3
• InChIKey: KQISLYCLWKXUKC-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-methylbutyl)amino]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(2-methylbutyl)amino]benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(2-methylbutyl)amino]-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.044050135
• LogD (pH = 7.4): 1.684297
• Log P: 2.223634
• 摩尔折射率: 125.2445 cm^3
• 极化性: 47.997215 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.48
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6