N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 216681
• 分子式: C29H26N2O6
• 平均质量: 498.52654
• 单一同位素质量: 498.17908656
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C29H26N2O6/c1-34-20-5-3-18(4-6-20)24-15-29(33)37-27-14-22(7-9-23(24)27)36-17-28(32)30-12-11-19-16-31-26-10-8-21(35-2)13-25(19)26/h3-10,13-16,31H,11-12,17H2,1-2H3,(H,30,32)
• InChIKey: FHKDBABRGTVMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164272591
• PubChem CID: 16406927

理论计算性质

• Acid pKa: 14.669841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7501574
• LogD (pH = 7.4): 3.7501574
• Log P: 3.7501574
• 摩尔折射率: 147.7485 cm^3
• 极化性: 54.358604 Å^3
• 极化表面积: 98.88 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