N-({3-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}methyl)propanamide

• ChemBase编号: 635971
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(cc(c2cc(CNC(=O)CC)ccc2)ccc1F)CO
• Canonical SMILES: CCC(=O)NCc1cccc(c1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C17H18FNO2/c1-2-17(21)19-10-12-4-3-5-13(8-12)14-6-7-16(18)15(9-14)11-20/h3-9,20H,2,10-11H2,1H3,(H,19,21)
• InChIKey: APJNRUPEQSOCIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376158
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6409743
• LogD (pH = 7.4): 2.6409743
• Log P: 2.6409743
• 摩尔折射率: 80.7706 cm^3
• 极化性: 31.943277 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: 1.78
• LOG S: -2.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5