N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)-3-phenylpropanamide

• ChemBase编号: 227736
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)CC(c2c[nH]c3c2c(OC)ccc3)c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H28N2O4/c1-31-23-13-12-18(14-25(23)33-3)16-29-26(30)15-20(19-8-5-4-6-9-19)21-17-28-22-10-7-11-24(32-2)27(21)22/h4-14,17,20,28H,15-16H2,1-3H3,(H,29,30)
• InChIKey: UYXGSZNEGFIYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)-3-phenylpropanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)-3-phenylpropanamide

登记号

• PubChem SID: 164283646
• PubChem CID: 71754855

理论计算性质

• Acid pKa: 15.371504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2433405
• LogD (pH = 7.4): 4.2433405
• Log P: 4.2433405
• 摩尔折射率: 128.4178 cm^3
• 极化性: 50.862762 Å^3
• 极化表面积: 72.58 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