2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216693
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O4/c1-16(2)15-32-23-11-17(3)12-24-26(23)18(4)21(27(31)33-24)13-25(30)28-10-9-19-14-29-22-8-6-5-7-20(19)22/h5-8,11-12,14,29H,1,9-10,13,15H2,2-4H3,(H,28,30)
• InChIKey: BHFYHSSNKIDYDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272603
• PubChem CID: 16406935

理论计算性质

• Acid pKa: 14.705969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4616227
• LogD (pH = 7.4): 4.4616227
• Log P: 4.4616227
• 摩尔折射率: 128.5762 cm^3
• 极化性: 50.487137 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