4-acetyl-N-{3-[(dimethylsulfamoyl)amino]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 683421
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(C(=O)C)CCC2)ccc1)N(C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N5O4S/c1-13(22)20-8-5-9-21(11-10-20)16(23)17-14-6-4-7-15(12-14)18-26(24,25)19(2)3/h4,6-7,12,18H,5,8-11H2,1-3H3,(H,17,23)
• InChIKey: JMAVXYJVCXYFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-{3-[(dimethylsulfamoyl)amino]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-{3-[(dimethylsulfamoyl)amino]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.728026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1768302
• LogD (pH = 7.4): -1.1770076
• Log P: -1.1768266
• 摩尔折射率: 99.8291 cm^3
• 极化性: 38.466885 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.89
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 2