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

• ChemBase编号: 679027
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(c2c(CNC(=O)CC)cccc2)cc(c(cc1)OC)F
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H18FNO2/c1-3-17(20)19-11-13-6-4-5-7-14(13)12-8-9-16(21-2)15(18)10-12/h4-10H,3,11H2,1-2H3,(H,19,20)
• InChIKey: LUPOZGQBUDTEJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938451
• 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: 32.00809 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: 2.82
• LOG S: -3.7
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5