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

• ChemBase编号: 655953
• 分子式: C26H38N4O3S
• 平均质量: 486.66992
• 单一同位素质量: 486.2664621
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCC(c1ccccc1)C)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NCC(c2ccccc2)C)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C26H38N4O3S/c1-20(21-10-7-6-8-11-21)19-27-23-16-22(25(31)30-13-9-12-29(5)14-15-30)17-24(18-23)34(32,33)28-26(2,3)4/h6-8,10-11,16-18,20,27-28H,9,12-15,19H2,1-5H3
• InChIKey: FTYLNCRCWPAIHY-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-phenylpropyl)amino]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(2-phenylpropyl)amino]benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-[(2-phenylpropyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6458452
• LogD (pH = 7.4): 2.3735878
• Log P: 2.9128692
• 摩尔折射率: 140.7385 cm^3
• 极化性: 53.824448 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: 3.88
• LOG S: -4.51
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7