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

• ChemBase编号: 211064
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCc1ccncc1
• InChI: InChI=1S/C22H20N2O4/c1-12-14(3)27-19-10-20-17(8-16(12)19)13(2)18(22(26)28-20)9-21(25)24-11-15-4-6-23-7-5-15/h4-8,10H,9,11H2,1-3H3,(H,24,25)
• InChIKey: YEANAQGUWKUURB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266974
• PubChem CID: 4837477

理论计算性质

• Acid pKa: 14.497409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2885847
• LogD (pH = 7.4): 2.3966508
• Log P: 2.3982718
• 摩尔折射率: 104.6607 cm^3
• 极化性: 40.864258 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