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

• ChemBase编号: 213908
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1c(ccc(c1)C)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C25H25NO5/c1-12-7-8-21(29-6)20(9-12)26-22(27)11-19-14(3)18-10-17-13(2)16(5)30-23(17)15(4)24(18)31-25(19)28/h7-10H,11H2,1-6H3,(H,26,27)
• InChIKey: ZMORJPKSJKPXDQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269818
• PubChem CID: 4869130

理论计算性质

• Acid pKa: 10.886462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.778209
• LogD (pH = 7.4): 4.77807
• Log P: 4.778211
• 摩尔折射率: 120.309 cm^3
• 极化性: 45.9621 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