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

• ChemBase编号: 675815
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c(cc(cc1OC)c1ccc(C(NC(=O)C)C)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C19H23NO4/c1-12(20-13(2)21)14-6-8-15(9-7-14)16-10-17(22-3)19(24-5)18(11-16)23-4/h6-12H,1-5H3,(H,20,21)
• InChIKey: FZYHVOMDEOPNMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5086474
• LogD (pH = 7.4): 2.5086474
• Log P: 2.5086474
• 摩尔折射率: 92.9198 cm^3
• 极化性: 37.400368 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6