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

• ChemBase编号: 674917
• 分子式: C21H24FNOS
• 平均质量: 357.4847632
• 单一同位素质量: 357.15626361
• SMILES: C1(C(C1)(C)C)(C(=O)NCCSCc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C21H24FNOS/c1-20(2)15-21(20,17-8-10-18(22)11-9-17)19(24)23-12-13-25-14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,23,24)
• InChIKey: NCNMIAZUJBJLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.055976
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.805835
• LogD (pH = 7.4): 4.805835
• Log P: 4.805835
• 摩尔折射率: 102.3856 cm^3
• 极化性: 39.683563 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.38
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7