N-[2-(2,4-dimethylphenoxy)ethyl]-3,4-dimethoxy-N-methylbenzamide

• ChemBase编号: 558369
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H25NO4/c1-14-6-8-17(15(2)12-14)25-11-10-21(3)20(22)16-7-9-18(23-4)19(13-16)24-5/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: RXOLTFSDBXVRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-3,4-dimethoxy-N-methylbenzamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-3,4-dimethoxy-N-methylbenzamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-3,4-dimethoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.626788
• LogD (pH = 7.4): 3.6267881
• Log P: 3.6267881
• 摩尔折射率: 98.4908 cm^3
• 极化性: 37.521122 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.92
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7