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

• ChemBase编号: 217023
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C25H26N2O5/c1-3-4-16-11-25(29)32-23-13-19(5-7-20(16)23)31-15-24(28)26-10-9-17-14-27-22-8-6-18(30-2)12-21(17)22/h5-8,11-14,27H,3-4,9-10,15H2,1-2H3,(H,26,28)
• InChIKey: MECOIUXDHVDHPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272933
• PubChem CID: 16407164

理论计算性质

• Acid pKa: 14.750728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.663162
• LogD (pH = 7.4): 3.663162
• Log P: 3.663162
• 摩尔折射率: 121.2166 cm^3
• 极化性: 47.78101 Å^3
• 极化表面积: 89.65 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