2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 211458
• 分子式: C25H22N2O5
• 平均质量: 430.45258
• 单一同位素质量: 430.15287181
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCc1cccnc1
• InChI: InChI=1S/C25H22N2O5/c1-16-22(31-15-23(28)27-14-17-4-3-11-26-13-17)10-9-20-21(12-24(29)32-25(16)20)18-5-7-19(30-2)8-6-18/h3-13H,14-15H2,1-2H3,(H,27,28)
• InChIKey: VYXNNHGOWFJZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164267368
• PubChem CID: 4838372

理论计算性质

• Acid pKa: 13.456523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7436166
• LogD (pH = 7.4): 2.8151405
• Log P: 2.8161545
• 摩尔折射率: 128.3281 cm^3
• 极化性: 45.6712 Å^3
• 极化表面积: 86.75 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