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

• ChemBase编号: 217765
• 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)CC(=O)Nc1cnccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c1-11-14(4)27-20-13(3)21-17(8-16(11)20)12(2)18(22(26)28-21)9-19(25)24-15-6-5-7-23-10-15/h5-8,10H,9H2,1-4H3,(H,24,25)
• InChIKey: NPLOBFNEKHWNEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273675
• PubChem CID: 16407761

理论计算性质

• Acid pKa: 10.905451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.176259
• LogD (pH = 7.4): 3.2042792
• Log P: 3.2047887
• 摩尔折射率: 106.6477 cm^3
• 极化性: 40.78143 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