2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]-N-(1H-indol-5-yl)acetamide

• ChemBase编号: 222400
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)Nc1cc2c([nH]cc2)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H18N2O4/c1-12-7-17(21-13(2)9-20(25)27-18(21)8-12)26-11-19(24)23-15-3-4-16-14(10-15)5-6-22-16/h3-10,22H,11H2,1-2H3,(H,23,24)
• InChIKey: UXNVGFXBKHUPTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278310
• PubChem CID: 39378056

理论计算性质

• Acid pKa: 12.496081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4495516
• LogD (pH = 7.4): 3.4495482
• Log P: 3.4495516
• 摩尔折射率: 102.7834 cm^3
• 极化性: 39.653748 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