2-(4-chlorophenyl)-1-{3-[(dimethylsulfamoyl)amino]azepan-1-yl}ethan-1-one

• ChemBase编号: 697517
• 分子式: C16H24ClN3O3S
• 平均质量: 373.89806
• 单一同位素质量: 373.12269032
• SMILES: S(=O)(=O)(NC1CN(C(=O)Cc2ccc(Cl)cc2)CCCC1)N(C)C
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCCCC(C1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24ClN3O3S/c1-19(2)24(22,23)18-15-5-3-4-10-20(12-15)16(21)11-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3
• InChIKey: RBFHBWYCDWXCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-{3-[(dimethylsulfamoyl)amino]azepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-{3-[(dimethylsulfamoyl)amino]azepan-1-yl}ethanone
• 别名: N'-{1-[(4-chlorophenyl)acetyl]azepan-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.110864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2737783
• LogD (pH = 7.4): 1.273706
• Log P: 1.2737808
• 摩尔折射率: 95.1609 cm^3
• 极化性: 37.97166 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3