N-{1-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]ethyl}acetamide

• ChemBase编号: 452522
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(cc(c(c(c1)C)OC)C)c1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C19H23NO2/c1-12-10-18(11-13(2)19(12)22-5)17-8-6-16(7-9-17)14(3)20-15(4)21/h6-11,14H,1-5H3,(H,20,21)
• InChIKey: XIWIKPFAJGPLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]ethyl}acetamide
• IUPAC传统名: N-{1-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]ethyl}acetamide
• 别名: N-[1-(4'-methoxy-3',5'-dimethylbiphenyl-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.769959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8508327
• LogD (pH = 7.4): 3.8508327
• Log P: 3.8508327
• 摩尔折射率: 90.0758 cm^3
• 极化性: 35.942554 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: 3.58
• LOG S: -4.43
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4