2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}acetamide

• ChemBase编号: 686435
• 分子式: C14H18FNO2
• 平均质量: 251.2966232
• 单一同位素质量: 251.13215704
• SMILES: C(=O)(NCC1(CO)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: OCC1(CCC1)CNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H18FNO2/c15-12-4-2-11(3-5-12)8-13(18)16-9-14(10-17)6-1-7-14/h2-5,17H,1,6-10H2,(H,16,18)
• InChIKey: NQYMZFQUQPWGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.688272
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4928051
• LogD (pH = 7.4): 1.4928051
• Log P: 1.4928051
• 摩尔折射率: 67.0167 cm^3
• 极化性: 25.836859 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5