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

• ChemBase编号: 214590
• 分子式: C26H20N2O4
• 平均质量: 424.448
• 单一同位素质量: 424.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C26H20N2O4/c1-16-19-11-21-22(18-5-3-2-4-6-18)15-31-23(21)13-24(19)32-26(30)20(16)12-25(29)28-14-17-7-9-27-10-8-17/h2-11,13,15H,12,14H2,1H3,(H,28,29)
• InChIKey: VPDCKDSBIFYAFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270500
• PubChem CID: 4967886

理论计算性质

• Acid pKa: 14.559904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2228274
• LogD (pH = 7.4): 3.3308935
• Log P: 3.3325145
• 摩尔折射率: 119.606 cm^3
• 极化性: 48.319187 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5
• 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