2-[4-(4-methoxy-2-methylphenyl)phenyl]-2-methylpropanamide

• ChemBase编号: 640777
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: C(C(=O)N)(c1ccc(c2c(cc(cc2)OC)C)cc1)(C)C
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc(cc1)C(C(=O)N)(C)C
• InChI: InChI=1S/C18H21NO2/c1-12-11-15(21-4)9-10-16(12)13-5-7-14(8-6-13)18(2,3)17(19)20/h5-11H,1-4H3,(H2,19,20)
• InChIKey: BAUGMCUTXVRXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxy-2-methylphenyl)phenyl]-2-methylpropanamide
• IUPAC传统名: 2-[4-(4-methoxy-2-methylphenyl)phenyl]-2-methylpropanamide
• 别名: 2-(4'-methoxy-2'-methylbiphenyl-4-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.44446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9060276
• LogD (pH = 7.4): 3.9060276
• Log P: 3.9060276
• 摩尔折射率: 84.9039 cm^3
• 极化性: 34.17514 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: 3.18
• LOG S: -3.98
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4