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

• ChemBase编号: 213896
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ccc(cc1)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H23NO5/c1-12-15(4)29-22-14(3)23-19(10-18(12)22)13(2)20(24(27)30-23)11-21(26)25-16-6-8-17(28-5)9-7-16/h6-10H,11H2,1-5H3,(H,25,26)
• InChIKey: YJAZXGDFJOIFNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269806
• PubChem CID: 4869099

理论计算性质

• Acid pKa: 10.946823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.264788
• LogD (pH = 7.4): 4.2646666
• Log P: 4.2647896
• 摩尔折射率: 115.2678 cm^3
• 极化性: 44.19606 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 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