N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 218232
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3)OCC(=C)C)c[nH]2
• InChI: InChI=1S/C28H30N2O5/c1-17(2)16-34-21-5-7-22-18(3)23(28(32)35-26(22)14-21)8-10-27(31)29-12-11-19-15-30-25-9-6-20(33-4)13-24(19)25/h5-7,9,13-15,30H,1,8,10-12,16H2,2-4H3,(H,29,31)
• InChIKey: XKGCICYXWJWGSL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274142
• PubChem CID: 16408207

理论计算性质

• Acid pKa: 15.275227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.235098
• LogD (pH = 7.4): 4.2350984
• Log P: 4.235099
• 摩尔折射率: 134.5992 cm^3
• 极化性: 53.069138 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 10
• 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