N-(5-methylpyridin-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217115
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)Nc1ncc(cc1)C)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccc(cn1)C
• InChI: InChI=1S/C22H20N2O4/c1-11-5-6-17(23-9-11)24-18(25)8-15-14(4)20-16(28-22(15)26)7-12(2)19-13(3)10-27-21(19)20/h5-7,9-10H,8H2,1-4H3,(H,23,24,25)
• InChIKey: FCNBYUZAHZTDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylpyridin-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(5-methylpyridin-2-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273025
• PubChem CID: 8016524

理论计算性质

• Acid pKa: 10.661174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1094246
• LogD (pH = 7.4): 4.112822
• Log P: 4.1131063
• 摩尔折射率: 106.8527 cm^3
• 极化性: 40.786064 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