N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)acetamido]benzamide

• ChemBase编号: 221847
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c1(c(NC(=O)Cc2ccc(cc2)OC)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: RMZYOEXIQCTOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)acetamido]benzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)acetamido]benzamide

登记号

• PubChem SID: 164277757
• PubChem CID: 17714817

理论计算性质

• Acid pKa: 12.490948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.309733
• LogD (pH = 7.4): 4.3097296
• Log P: 4.309733
• 摩尔折射率: 128.3752 cm^3
• 极化性: 48.464413 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds