N-[2-(1H-indol-3-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 216317
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O4/c1-16(2)15-31-19-8-9-20-17(3)22(26(30)32-24(20)12-19)13-25(29)27-11-10-18-14-28-23-7-5-4-6-21(18)23/h4-9,12,14,28H,1,10-11,13,15H2,2-3H3,(H,27,29)
• InChIKey: ISDAWJVYEMZZJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272227
• PubChem CID: 16406705

理论计算性质

• Acid pKa: 14.745607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9482012
• LogD (pH = 7.4): 3.9482012
• Log P: 3.9482012
• 摩尔折射率: 123.535 cm^3
• 极化性: 48.719013 Å^3
• 极化表面积: 80.42 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