N-(pyridin-3-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 217390
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cnccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H20N2O4/c1-12-11-27-20-14(3)21-18(9-17(12)20)13(2)16(22(26)28-21)6-7-19(25)24-15-5-4-8-23-10-15/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)
• InChIKey: WEINSJSZTACTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(pyridin-3-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164273300
• PubChem CID: 8016737

理论计算性质

• Acid pKa: 12.705751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4211771
• LogD (pH = 7.4): 3.4494188
• Log P: 3.449796
• 摩尔折射率: 106.099 cm^3
• 极化性: 40.859905 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4
• 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