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

• ChemBase编号: 219411
• 分子式: C26H24N2O6
• 平均质量: 460.47856
• 单一同位素质量: 460.1634365
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCc1ccncc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCc1ccncc1
• InChI: InChI=1S/C26H24N2O6/c1-16-25(18-4-7-21(31-2)23(12-18)32-3)26(30)20-6-5-19(13-22(20)34-16)33-15-24(29)28-14-17-8-10-27-11-9-17/h4-13H,14-15H2,1-3H3,(H,28,29)
• InChIKey: XNYJLIAHLWUYLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275321
• PubChem CID: 16409314

理论计算性质

• Acid pKa: 13.446789
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3584578
• LogD (pH = 7.4): 2.4665234
• Log P: 2.4681447
• 摩尔折射率: 126.2081 cm^3
• 极化性: 48.25994 Å^3
• 极化表面积: 95.98 Å^2
• 可自由旋转的化学键: 8
• 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