N-(pyridin-4-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 223842
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ccncc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccncc1
• InChI: InChI=1S/C21H18N2O4/c1-11-10-26-19-13(3)20-16(8-15(11)19)12(2)17(21(25)27-20)9-18(24)23-14-4-6-22-7-5-14/h4-8,10H,9H2,1-3H3,(H,22,23,24)
• InChIKey: HHAJNPNYZRVKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(pyridin-4-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164279752
• PubChem CID: 49652534

理论计算性质

• Acid pKa: 10.93607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6792622
• LogD (pH = 7.4): 2.9981508
• Log P: 3.0052273
• 摩尔折射率: 101.498 cm^3
• 极化性: 39.01692 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