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

• ChemBase编号: 218338
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H24N2O4/c1-15(2)14-30-19-5-6-20-16(3)21(25(29)31-23(20)13-19)7-9-24(28)27-18-4-8-22-17(12-18)10-11-26-22/h4-6,8,10-13,26H,1,7,9,14H2,2-3H3,(H,27,28)
• InChIKey: LYWCGYGCMQAAIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274248
• PubChem CID: 16408309

理论计算性质

• Acid pKa: 13.939709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.397204
• LogD (pH = 7.4): 4.397204
• Log P: 4.397204
• 摩尔折射率: 120.3268 cm^3
• 极化性: 46.863873 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 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