N-(1H-indol-5-yl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 217776
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H18N2O4/c1-12-16-5-4-15(26-2)10-19(16)27-21(25)17(12)11-20(24)23-14-3-6-18-13(9-14)7-8-22-18/h3-10,22H,11H2,1-2H3,(H,23,24)
• InChIKey: JVSWWQDCGJZVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(1H-indol-5-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164273686
• PubChem CID: 16407772

理论计算性质

• Acid pKa: 10.955564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9780228
• LogD (pH = 7.4): 2.9779036
• Log P: 2.9780242
• 摩尔折射率: 102.2811 cm^3
• 极化性: 39.729504 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4
• 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