2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(quinolin-5-yl)acetamide

• ChemBase编号: 219375
• 分子式: C21H16N2O5
• 平均质量: 376.36214
• 单一同位素质量: 376.10592162
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cccn2)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C21H16N2O5/c1-11-12-7-8-17(24)19(26)20(12)28-21(27)14(11)10-18(25)23-16-6-2-5-15-13(16)4-3-9-22-15/h2-9,24,26H,10H2,1H3,(H,23,25)
• InChIKey: MLRAPPIUQNREIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(quinolin-5-yl)acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(quinolin-5-yl)acetamide

登记号

• PubChem SID: 164275285
• PubChem CID: 16409280

理论计算性质

• Acid pKa: 7.976354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2120636
• LogD (pH = 7.4): 3.1357274
• Log P: 3.2374575
• 摩尔折射率: 102.6145 cm^3
• 极化性: 39.83943 Å^3
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 3
• 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