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

• ChemBase编号: 218067
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)Nc1cnccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H22N2O4/c1-16-20(10-11-25(30)29-19-9-6-12-28-15-19)27(31)33-23-14-24-22(13-21(16)23)26(17(2)32-24)18-7-4-3-5-8-18/h3-9,12-15H,10-11H2,1-2H3,(H,29,30)
• InChIKey: FVVNLAFIXJCREV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273977
• PubChem CID: 16408048

理论计算性质

• Acid pKa: 12.705751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2411213
• LogD (pH = 7.4): 4.2693624
• Log P: 4.2697396
• 摩尔折射率: 126.3025 cm^3
• 极化性: 50.07598 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