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

• ChemBase编号: 218111
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H30N2O4/c1-17(2)16-33-21-9-10-22-19(4)23(28(32)34-26(22)14-21)11-12-27(31)30-18(3)13-20-15-29-25-8-6-5-7-24(20)25/h5-10,14-15,18,29H,1,11-13,16H2,2-4H3,(H,30,31)
• InChIKey: GQRWEINVOKWYOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274021
• PubChem CID: 16408089

理论计算性质

• Acid pKa: 15.298663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8093443
• LogD (pH = 7.4): 4.809345
• Log P: 4.809345
• 摩尔折射率: 132.5548 cm^3
• 极化性: 52.40819 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 9
• 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