N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 376659
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C20H25NO3/c1-13-6-7-14(2)20(15(13)3)24-12-19(22)21-16(4)17-8-10-18(23-5)11-9-17/h6-11,16H,12H2,1-5H3,(H,21,22)/t16-/m1/s1
• InChIKey: CNYGEWXQCRDBLY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.828324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2339325
• LogD (pH = 7.4): 4.233932
• Log P: 4.2339325
• 摩尔折射率: 95.9429 cm^3
• 极化性: 36.983074 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.33
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6