N-(pyridin-3-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219038
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)Nc1cnccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)Nc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c1-11-8-17-20(21-19(11)12(2)14(4)27-21)13(3)16(22(26)28-17)9-18(25)24-15-6-5-7-23-10-15/h5-8,10H,9H2,1-4H3,(H,24,25)
• InChIKey: FNRVJZCANLNRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(pyridin-3-yl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274948
• PubChem CID: 16408965

理论计算性质

• Acid pKa: 10.82095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1762586
• LogD (pH = 7.4): 3.20425
• Log P: 3.2047887
• 摩尔折射率: 106.6477 cm^3
• 极化性: 40.781986 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3
• 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