N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 576865
• 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)NCCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCNC(=O)COc2c(C)ccc(c2C)C)ccc1O
• InChI: InChI=1S/C20H25NO4/c1-13-5-6-14(2)20(15(13)3)25-12-19(23)21-10-9-16-7-8-17(22)18(11-16)24-4/h5-8,11,22H,9-10,12H2,1-4H3,(H,21,23)
• InChIKey: DQGMRRRQJFKRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.945103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8024378
• LogD (pH = 7.4): 3.8012252
• Log P: 3.8024533
• 摩尔折射率: 98.26 cm^3
• 极化性: 37.58973 Å^3
• 极化表面积: 67.79 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: 2
• Log P: 3.55
• LOG S: -4.74
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7