N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 218433
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C25H26N2O5/c1-15-19-6-4-18(31-3)13-23(19)32-25(29)20(15)8-9-24(28)26-11-10-16-14-27-22-12-17(30-2)5-7-21(16)22/h4-7,12-14,27H,8-11H2,1-3H3,(H,26,28)
• InChIKey: NDOFVWXWCHNJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164274343
• PubChem CID: 16408398

理论计算性质

• Acid pKa: 15.235009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.260487
• LogD (pH = 7.4): 3.2604876
• Log P: 3.2604876
• 摩尔折射率: 121.1545 cm^3
• 极化性: 47.7811 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 8
• 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