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

• ChemBase编号: 214674
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc(ccc1OC)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)OC
• InChI: InChI=1S/C26H27NO6/c1-13-16(4)32-24-15(3)25-20(12-19(13)24)14(2)18(26(29)33-25)8-10-23(28)27-21-11-17(30-5)7-9-22(21)31-6/h7,9,11-12H,8,10H2,1-6H3,(H,27,28)
• InChIKey: KLBYGMAPHYYCJW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270584
• PubChem CID: 4968051

理论计算性质

• Acid pKa: 12.229363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5516872
• LogD (pH = 7.4): 4.551681
• Log P: 4.5516872
• 摩尔折射率: 126.332 cm^3
• 极化性: 48.558804 Å^3
• 极化表面积: 87.0 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