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

• ChemBase编号: 217900
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc(c(c(c1)OC)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)occ2C)cc(c1OC)OC
• InChI: InChI=1S/C25H25NO7/c1-12-11-32-22-14(3)23-17(9-16(12)22)13(2)18(25(28)33-23)10-21(27)26-15-7-19(29-4)24(31-6)20(8-15)30-5/h7-9,11H,10H2,1-6H3,(H,26,27)
• InChIKey: VNOYOUNHDGDVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273810
• PubChem CID: 16407889

理论计算性质

• Acid pKa: 10.937338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7498844
• LogD (pH = 7.4): 3.74976
• Log P: 3.7498858
• 摩尔折射率: 123.0445 cm^3
• 极化性: 47.486988 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