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

• ChemBase编号: 214353
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)cc(c1)OC
• InChI: InChI=1S/C24H23NO6/c1-12-14(3)30-21-11-22-19(9-18(12)21)13(2)20(24(27)31-22)10-23(26)25-15-6-16(28-4)8-17(7-15)29-5/h6-9,11H,10H2,1-5H3,(H,25,26)
• InChIKey: ROLXDAACSSMKQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270263
• PubChem CID: 4869865

理论计算性质

• Acid pKa: 10.933694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5936954
• LogD (pH = 7.4): 3.5935702
• Log P: 3.593697
• 摩尔折射率: 116.6898 cm^3
• 极化性: 44.95354 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