N-[2-(dimethylsulfamoyl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 566116
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: C1(C(C1)(C)C)(C(=O)NCCS(=O)(=O)N(C)C)c1ccc(cc1)F
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)C1(CC1(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H23FN2O3S/c1-15(2)11-16(15,12-5-7-13(17)8-6-12)14(20)18-9-10-23(21,22)19(3)4/h5-8H,9-11H2,1-4H3,(H,18,20)
• InChIKey: UBUOQKGAOXKBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.600708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2855372
• LogD (pH = 7.4): 1.2855372
• Log P: 1.2855372
• 摩尔折射率: 86.613 cm^3
• 极化性: 34.255455 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5