3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)propanamide

• ChemBase编号: 217285
• 分子式: C26H20N2O4
• 平均质量: 424.448
• 单一同位素质量: 424.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H20N2O4/c1-16-18(10-11-25(29)28-24-9-5-6-12-27-24)26(30)32-23-14-22-20(13-19(16)23)21(15-31-22)17-7-3-2-4-8-17/h2-9,12-15H,10-11H2,1H3,(H,27,28,29)
• InChIKey: ZBAPWTBNKPDFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)propanamide
• IUPAC传统名: 3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)propanamide

登记号

• PubChem SID: 164273195
• PubChem CID: 16407369

理论计算性质

• Acid pKa: 12.098714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.650184
• LogD (pH = 7.4): 4.664442
• Log P: 4.664636
• 摩尔折射率: 121.4663 cm^3
• 极化性: 48.314682 Å^3
• 极化表面积: 81.43 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: Derivatives & analogs of Natural Compounds