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

• ChemBase编号: 521877
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(c(cc(cc1)F)OC)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc(cc1OC)F
• InChI: InChI=1S/C17H18FNO2/c1-3-17(20)19-11-12-6-4-5-7-14(12)15-9-8-13(18)10-16(15)21-2/h4-10H,3,11H2,1-2H3,(H,19,20)
• InChIKey: IGOAKMYLLGKNNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2506528
• LogD (pH = 7.4): 3.2506528
• Log P: 3.2506528
• 摩尔折射率: 80.4179 cm^3
• 极化性: 32.01093 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.68
• LOG S: -3.58
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5