3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(quinolin-5-yl)propanamide

• ChemBase编号: 217706
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C26H24N2O4/c1-16(2)15-31-18-9-10-19-17(3)20(26(30)32-24(19)14-18)11-12-25(29)28-23-8-4-7-22-21(23)6-5-13-27-22/h4-10,13-14H,1,11-12,15H2,2-3H3,(H,28,29)
• InChIKey: WHBWCIFZCYWVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(quinolin-5-yl)propanamide
• IUPAC传统名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(quinolin-5-yl)propanamide

登记号

• PubChem SID: 164273616
• PubChem CID: 16407703

理论计算性质

• Acid pKa: 13.37953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.431892
• LogD (pH = 7.4): 4.455782
• Log P: 4.4560966
• 摩尔折射率: 123.1616 cm^3
• 极化性: 48.28062 Å^3
• 极化表面积: 77.52 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