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

• ChemBase编号: 227987
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc(c(cc1)OC)OC)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC(c1c[nH]c2c1c(OC)ccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H30N2O5/c1-32-20-11-8-18(9-12-20)16-30-27(31)15-21(19-10-13-24(33-2)26(14-19)35-4)22-17-29-23-6-5-7-25(34-3)28(22)23/h5-14,17,21,29H,15-16H2,1-4H3,(H,30,31)
• InChIKey: FUKYGRLQOXRBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283897
• PubChem CID: 71755106

理论计算性质

• Acid pKa: 15.261902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.085669
• LogD (pH = 7.4): 4.0856695
• Log P: 4.0856695
• 摩尔折射率: 134.881 cm^3
• 极化性: 53.365757 Å^3
• 极化表面积: 81.81 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