N-[(2,3-dimethoxyphenyl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 594330
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C20H25NO4/c1-13-9-10-14(2)19(15(13)3)25-12-18(22)21-11-16-7-6-8-17(23-4)20(16)24-5/h6-10H,11-12H2,1-5H3,(H,21,22)
• InChIKey: UGPUGLRPKNUKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-(2,3-dimethoxybenzyl)-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.046601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.659686
• LogD (pH = 7.4): 3.659686
• Log P: 3.659686
• 摩尔折射率: 97.9873 cm^3
• 极化性: 37.65948 Å^3
• 极化表面积: 56.79 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: 1
• Log P: 3.81
• LOG S: -4.96
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7