2-[4-(2,6-dimethoxy-4-methylphenyl)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 792800
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c(cc(cc1OC)C)OC)c1ccc(CC(=O)N(C)C)cc1
• Canonical SMILES: COc1cc(C)cc(c1c1ccc(cc1)CC(=O)N(C)C)OC
• InChI: InChI=1S/C19H23NO3/c1-13-10-16(22-4)19(17(11-13)23-5)15-8-6-14(7-9-15)12-18(21)20(2)3/h6-11H,12H2,1-5H3
• InChIKey: XLEBAEMVIVIQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethoxy-4-methylphenyl)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(2,6-dimethoxy-4-methylphenyl)phenyl]-N,N-dimethylacetamide
• 别名: 2-(2',6'-dimethoxy-4'-methylbiphenyl-4-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0967078
• LogD (pH = 7.4): 3.0967078
• Log P: 3.0967078
• 摩尔折射率: 92.085 cm^3
• 极化性: 36.670227 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5