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

• ChemBase编号: 213451
• 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)NCc1ccncc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C26H24N2O5/c1-16-23(32-17(2)26(30)28-15-18-10-12-27-13-11-18)9-8-21-22(14-24(29)33-25(16)21)19-4-6-20(31-3)7-5-19/h4-14,17H,15H2,1-3H3,(H,28,30)
• InChIKey: CHVKRLXIWYYNFW-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-4-ylmethyl)propanamide
• IUPAC传统名: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164269361
• PubChem CID: 4967341

理论计算性质

• Acid pKa: 13.46526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2752318
• LogD (pH = 7.4): 3.3832974
• Log P: 3.3849187
• 摩尔折射率: 132.822 cm^3
• 极化性: 47.51043 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