N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}benzene-1-sulfonamide

• ChemBase编号: 841301
• 分子式: C27H38N4O3S
• 平均质量: 498.68062
• 单一同位素质量: 498.2664621
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NC/C(=C/c1ccccc1)/C)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NC/C(=C/c2ccccc2)/C)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C27H38N4O3S/c1-21(16-22-10-7-6-8-11-22)20-28-24-17-23(26(32)31-13-9-12-30(5)14-15-31)18-25(19-24)35(33,34)29-27(2,3)4/h6-8,10-11,16-19,28-29H,9,12-15,20H2,1-5H3/b21-16+
• InChIKey: FSEJTQIJTQEGBO-LTGZKZEYSA-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-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.931074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84649783
• LogD (pH = 7.4): 2.573761
• Log P: 3.1125124
• 摩尔折射率: 146.1125 cm^3
• 极化性: 55.575203 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: 4.3
• LOG S: -4.78
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7