3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl pyridine-3-carboxylate

• ChemBase编号: 189545
• 分子式: C22H15NO5
• 平均质量: 373.3582
• 单一同位素质量: 373.09502259
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cnccc1)cc2)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1cccnc1
• InChI: InChI=1S/C22H15NO5/c1-14-4-2-6-16(10-14)27-20-13-26-19-11-17(7-8-18(19)21(20)24)28-22(25)15-5-3-9-23-12-15/h2-13H,1H3
• InChIKey: MMIGNYVKALITBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl pyridine-3-carboxylate
• IUPAC传统名: 3-(3-methylphenoxy)-4-oxochromen-7-yl pyridine-3-carboxylate

登记号

• PubChem SID: 164245455
• PubChem CID: 1167067

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1816955
• LogD (pH = 7.4): 4.1836677
• Log P: 4.183693
• 摩尔折射率: 102.2026 cm^3
• 极化性: 38.899506 Å^3
• 极化表面积: 74.72 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: Rare Derivatives of Natural Compounds