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

• ChemBase编号: 218342
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)Nc1cc(c(c(c1)OC)OC)OC)C)c(co3)C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H25NO7/c1-12-7-17-22(24-21(12)13(2)11-32-24)14(3)16(25(28)33-17)10-20(27)26-15-8-18(29-4)23(31-6)19(9-15)30-5/h7-9,11H,10H2,1-6H3,(H,26,27)
• InChIKey: JAJYRIULWUZJEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274252
• PubChem CID: 16408312

理论计算性质

• Acid pKa: 10.850885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.749884
• LogD (pH = 7.4): 3.7497323
• Log P: 3.7498858
• 摩尔折射率: 123.0445 cm^3
• 极化性: 47.487556 Å^3
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 6
• 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