3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(quinolin-5-yl)propanamide

• ChemBase编号: 218995
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C23H20N2O4/c1-14-16-9-8-15(28-2)13-21(16)29-23(27)17(14)10-11-22(26)25-20-7-3-6-19-18(20)5-4-12-24-19/h3-9,12-13H,10-11H2,1-2H3,(H,25,26)
• InChIKey: ZDEIPJSOOGTXDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274905
• PubChem CID: 16408926

理论计算性质

• Acid pKa: 13.37953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4572806
• LogD (pH = 7.4): 3.4811711
• Log P: 3.4814856
• 摩尔折射率: 109.7169 cm^3
• 极化性: 42.98826 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 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