N-[2-ethyl-4-(4-methoxy-2-methylphenyl)phenyl]acetamide

• ChemBase编号: 597014
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(c2cc(c(NC(=O)C)cc2)CC)c(cc(cc1)OC)C
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1ccc(cc1C)OC
• InChI: InChI=1S/C18H21NO2/c1-5-14-11-15(6-9-18(14)19-13(3)20)17-8-7-16(21-4)10-12(17)2/h6-11H,5H2,1-4H3,(H,19,20)
• InChIKey: TYTQXGBLVRBYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-4-(4-methoxy-2-methylphenyl)phenyl]acetamide
• IUPAC传统名: N-[2-ethyl-4-(4-methoxy-2-methylphenyl)phenyl]acetamide
• 别名: N-(3-ethyl-4'-methoxy-2'-methylbiphenyl-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.443994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1719217
• LogD (pH = 7.4): 4.1719217
• Log P: 4.1719217
• 摩尔折射率: 87.2038 cm^3
• 极化性: 34.084843 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: 4.41
• LOG S: -5.03
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4