2-(azepan-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]-2-oxoacetamide

• ChemBase编号: 498508
• 分子式: C12H23N3O4S
• 平均质量: 305.39372
• 单一同位素质量: 305.14092723
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C(=O)N1CCCCCC1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C12H23N3O4S/c1-14(2)20(18,19)10-7-13-11(16)12(17)15-8-5-3-4-6-9-15/h3-10H2,1-2H3,(H,13,16)
• InChIKey: QOMBCBOHXOTHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.595154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.018907
• LogD (pH = 7.4): -1.0189093
• Log P: -1.018907
• 摩尔折射率: 75.5312 cm^3
• 极化性: 29.949799 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.67
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4