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

• ChemBase编号: 227416
• 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)NCc1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC(c1c[nH]c2c1c(OC)ccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C27H28N2O4/c1-31-20-11-7-18(8-12-20)16-29-26(30)15-22(19-9-13-21(32-2)14-10-19)23-17-28-24-5-4-6-25(33-3)27(23)24/h4-14,17,22,28H,15-16H2,1-3H3,(H,29,30)
• InChIKey: HDHSZSFNQUPDOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283326
• PubChem CID: 71754544

理论计算性质

• Acid pKa: 15.361662
• 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: 50.86075 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