N-[2-(1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-6-yl}propanamide

• ChemBase编号: 220657
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=C)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H28N2O4/c1-17(2)16-32-24-14-25-22(18(3)12-27(31)33-25)13-19(24)8-9-26(30)28-11-10-20-15-29-23-7-5-4-6-21(20)23/h4-7,12-15,29H,1,8-11,16H2,2-3H3,(H,28,30)
• InChIKey: PQTVOXMVZGRASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-6-yl}propanamide

登记号

• PubChem SID: 164276567
• PubChem CID: 42506672

理论计算性质

• Acid pKa: 15.489849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5106406
• LogD (pH = 7.4): 4.5106406
• Log P: 4.5106406
• 摩尔折射率: 128.8201 cm^3
• 极化性: 50.561237 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