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

• ChemBase编号: 211115
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)NCc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H24N2O5/c1-16-23(32-17(2)26(30)28-15-18-5-4-12-27-14-18)11-10-21-22(13-24(29)33-25(16)21)19-6-8-20(31-3)9-7-19/h4-14,17H,15H2,1-3H3,(H,28,30)
• InChIKey: KNJLNSSHXSDQIX-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)propanamide
• IUPAC传统名: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164267025
• PubChem CID: 4837601

理论计算性质

• Acid pKa: 13.383082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.312381
• LogD (pH = 7.4): 3.3839047
• Log P: 3.3849187
• 摩尔折射率: 132.822 cm^3
• 极化性: 47.510685 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