N-[2-(2-fluorophenyl)ethyl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 557807
• 分子式: C14H18FNO2
• 平均质量: 251.2966232
• 单一同位素质量: 251.13215704
• SMILES: C1(C(=O)NCCc2c(F)cccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C14H18FNO2/c1-18-10-14(7-8-14)13(17)16-9-6-11-4-2-3-5-12(11)15/h2-5H,6-10H2,1H3,(H,16,17)
• InChIKey: SUAGWLGELMGSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.872397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0473897
• LogD (pH = 7.4): 2.0473897
• Log P: 2.04739
• 摩尔折射率: 67.3727 cm^3
• 极化性: 25.908123 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.05
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6