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

• ChemBase编号: 685519
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(cc(c(cc1)F)CO)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc(c(c1)CO)F
• InChI: InChI=1S/C17H18FNO2/c1-2-17(21)19-10-13-5-3-4-6-15(13)12-7-8-16(18)14(9-12)11-20/h3-9,20H,2,10-11H2,1H3,(H,19,21)
• InChIKey: YBDQIAAKZQSWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374419
• 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: 31.944073 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