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

• ChemBase编号: 565907
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: C1(C(C1)(C)C)(C(=O)NCCOCCO)c1c(F)cccc1
• Canonical SMILES: OCCOCCNC(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C16H22FNO3/c1-15(2)11-16(15,12-5-3-4-6-13(12)17)14(20)18-7-9-21-10-8-19/h3-6,19H,7-11H2,1-2H3,(H,18,20)
• InChIKey: FNTMFIPATRMIMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6556928
• LogD (pH = 7.4): 1.6556928
• Log P: 1.6556928
• 摩尔折射率: 77.9337 cm^3
• 极化性: 30.22612 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7