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

• ChemBase编号: 214166
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc(c(cc1)OC)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C25H25NO6/c1-12-15(4)31-23-14(3)24-18(10-17(12)23)13(2)19(25(28)32-24)11-22(27)26-16-7-8-20(29-5)21(9-16)30-6/h7-10H,11H2,1-6H3,(H,26,27)
• InChIKey: QJZUNFUNBPYSHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270076
• PubChem CID: 4869568

理论计算性质

• Acid pKa: 10.942216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1071167
• LogD (pH = 7.4): 4.106994
• Log P: 4.1071186
• 摩尔折射率: 121.731 cm^3
• 极化性: 46.71897 Å^3
• 极化表面积: 87.0 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