1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(methylsulfanyl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 826214
• 分子式: C16H22FNOS
• 平均质量: 295.4153832
• 单一同位素质量: 295.14061355
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCSC)c1ccc(cc1)F
• Canonical SMILES: CSCCCNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FNOS/c1-15(2)11-16(15,12-5-7-13(17)8-6-12)14(19)18-9-4-10-20-3/h5-8H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: WSMADXDSZMBUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(methylsulfanyl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(methylsulfanyl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(methylthio)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.046021
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4010067
• LogD (pH = 7.4): 3.4010067
• Log P: 3.4010067
• 摩尔折射率: 82.4352 cm^3
• 极化性: 31.931885 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.88
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6