2-[4-(2-fluoro-6-methoxyphenyl)phenyl]-2-methylpropanamide

• ChemBase编号: 831256
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(c2ccc(C(C(=O)N)(C)C)cc2)c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cc1)C(C(=O)N)(C)C)F
• InChI: InChI=1S/C17H18FNO2/c1-17(2,16(19)20)12-9-7-11(8-10-12)15-13(18)5-4-6-14(15)21-3/h4-10H,1-3H3,(H2,19,20)
• InChIKey: UUVLNVYAYNMIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluoro-6-methoxyphenyl)phenyl]-2-methylpropanamide
• IUPAC传统名: 2-[4-(2-fluoro-6-methoxyphenyl)phenyl]-2-methylpropanamide
• 别名: 2-(2'-fluoro-6'-methoxybiphenyl-4-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.343998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5353081
• LogD (pH = 7.4): 3.5353081
• Log P: 3.5353081
• 摩尔折射率: 80.0791 cm^3
• 极化性: 32.01622 Å^3
• 极化表面积: 52.32 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: 3.12
• LOG S: -3.96
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4