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

• ChemBase编号: 213983
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCc1ccc3c(c1)OCO3)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H27NO7/c1-4-16-10-23(29)33-25-17-7-8-26(2,3)34-19(17)11-21(24(16)25)30-13-22(28)27-12-15-5-6-18-20(9-15)32-14-31-18/h5-6,9-11H,4,7-8,12-14H2,1-3H3,(H,27,28)
• InChIKey: FPPBESNMHNDGOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269893
• PubChem CID: 4869238

理论计算性质

• Acid pKa: 13.675985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6360126
• LogD (pH = 7.4): 3.6360123
• Log P: 3.6360126
• 摩尔折射率: 123.5086 cm^3
• 极化性: 47.964123 Å^3
• 极化表面积: 92.32 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