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

• ChemBase编号: 218169
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H28N2O4/c1-16(2)15-32-20-9-10-21-18(4)23(27(31)33-25(21)12-20)13-26(30)29-17(3)11-19-14-28-24-8-6-5-7-22(19)24/h5-10,12,14,17,28H,1,11,13,15H2,2-4H3,(H,29,30)
• InChIKey: GTEWXHDHZCQKGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274079
• PubChem CID: 16408147

理论计算性质

• Acid pKa: 14.707776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.364776
• LogD (pH = 7.4): 4.364776
• Log P: 4.364776
• 摩尔折射率: 127.9538 cm^3
• 极化性: 50.563457 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