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

• ChemBase编号: 218465
• 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)Nc1ncccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1ccccn1
• InChI: InChI=1S/C22H20N2O4/c1-11-14(4)27-20-13(3)21-16(9-15(11)20)12(2)17(22(26)28-21)10-19(25)24-18-7-5-6-8-23-18/h5-9H,10H2,1-4H3,(H,23,24,25)
• InChIKey: UYGUXBIQOJBSOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274375
• PubChem CID: 16408427

理论计算性质

• Acid pKa: 10.736116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.797826
• LogD (pH = 7.4): 3.7990286
• Log P: 3.799246
• 摩尔折射率: 106.9612 cm^3
• 极化性: 40.784073 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