2-{4-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-N-methylacetamide

• ChemBase编号: 570859
• 分子式: C16H16FNO2
• 平均质量: 273.3021432
• 单一同位素质量: 273.11650698
• SMILES: c1(cc(c2ccc(CC(=O)NC)cc2)ccc1F)CO
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C16H16FNO2/c1-18-16(20)8-11-2-4-12(5-3-11)13-6-7-15(17)14(9-13)10-19/h2-7,9,19H,8,10H2,1H3,(H,18,20)
• InChIKey: HHFRRKOCXGDPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-N-methylacetamide
• 别名: 2-[4'-fluoro-3'-(hydroxymethyl)biphenyl-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.442392
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0503051
• LogD (pH = 7.4): 2.0503051
• Log P: 2.0503051
• 摩尔折射率: 76.253 cm^3
• 极化性: 30.101027 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4