N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 213958
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCc2cc3c(OCO3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C26H27NO7/c1-14-15(2)25(29)33-24-17-7-8-26(3,4)34-19(17)10-21(23(14)24)30-12-22(28)27-11-16-5-6-18-20(9-16)32-13-31-18/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,27,28)
• InChIKey: PGRAFFOHRSRPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164269868
• PubChem CID: 4869211

理论计算性质

• Acid pKa: 13.675377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5869944
• LogD (pH = 7.4): 3.5869942
• Log P: 3.5869944
• 摩尔折射率: 123.2647 cm^3
• 极化性: 47.96401 Å^3
• 极化表面积: 92.32 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