N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 197131
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c1(C(CC(=O)NCCc2cc(c(cc2)OC)OC)c2ccccc2)c(ccc(c1)C)O
• Canonical SMILES: COc1cc(CCNC(=O)CC(c2cc(C)ccc2O)c2ccccc2)ccc1OC
• InChI: InChI=1S/C26H29NO4/c1-18-9-11-23(28)22(15-18)21(20-7-5-4-6-8-20)17-26(29)27-14-13-19-10-12-24(30-2)25(16-19)31-3/h4-12,15-16,21,28H,13-14,17H2,1-3H3,(H,27,29)
• InChIKey: QMCCDCLMXCRIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide

登记号

• PubChem SID: 164253041
• PubChem CID: 4326395

理论计算性质

• Acid pKa: 9.637076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8007355
• LogD (pH = 7.4): 4.7982726
• Log P: 4.800767
• 摩尔折射率: 122.6452 cm^3
• 极化性: 47.337288 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 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