N-{1-[4-(2-fluoro-6-methoxyphenyl)phenyl]ethyl}acetamide

• ChemBase编号: 668492
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(c2ccc(C(NC(=O)C)C)cc2)c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cc1)C(NC(=O)C)C)F
• InChI: InChI=1S/C17H18FNO2/c1-11(19-12(2)20)13-7-9-14(10-8-13)17-15(18)5-4-6-16(17)21-3/h4-11H,1-3H3,(H,19,20)
• InChIKey: CDCLIMMWDUMJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-fluoro-6-methoxyphenyl)phenyl]ethyl}acetamide
• IUPAC传统名: N-{1-[4-(2-fluoro-6-methoxyphenyl)phenyl]ethyl}acetamide
• 别名: N-[1-(2'-fluoro-6'-methoxybiphenyl-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.951677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.966692
• LogD (pH = 7.4): 2.966692
• Log P: 2.966692
• 摩尔折射率: 80.2098 cm^3
• 极化性: 32.01573 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 3.07
• LOG S: -3.92
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4