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

• ChemBase编号: 218407
• 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)Nc1ncccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H20N2O4/c1-12-11-27-20-14(3)21-17(10-16(12)20)13(2)15(22(26)28-21)7-8-19(25)24-18-6-4-5-9-23-18/h4-6,9-11H,7-8H2,1-3H3,(H,23,24,25)
• InChIKey: LCHBYMZHKLICOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274317
• PubChem CID: 16408375

理论计算性质

• Acid pKa: 12.098714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0298014
• LogD (pH = 7.4): 4.0440598
• Log P: 4.0442533
• 摩尔折射率: 106.4125 cm^3
• 极化性: 40.862545 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