2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 213339
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-3-16-12-23(28)30-24-15(2)21(9-8-19(16)24)29-14-22(27)25-11-10-17-13-26-20-7-5-4-6-18(17)20/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,25,27)
• InChIKey: ITXZBCZRUGHZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164269249
• PubChem CID: 4967068

理论计算性质

• Acid pKa: 14.929085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.889686
• LogD (pH = 7.4): 3.889686
• Log P: 3.889686
• 摩尔折射率: 115.1936 cm^3
• 极化性: 45.19382 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 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