2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216778
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O4/c1-16(2)15-32-24-10-9-20-17(3)22(27(31)33-26(20)18(24)4)13-25(30)28-12-11-19-14-29-23-8-6-5-7-21(19)23/h5-10,14,29H,1,11-13,15H2,2-4H3,(H,28,30)
• InChIKey: HCEFKKVFBKTTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(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-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272688
• PubChem CID: 16406984

理论计算性质

• Acid pKa: 14.766737
• 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: 50.48706 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