N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 220352
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc3c(OCCO3)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)o2
• InChI: InChI=1S/C26H27NO7/c1-14-17(12-22(28)27-15-5-6-18-20(11-15)32-10-9-31-18)25(29)33-24-16-7-8-26(2,3)34-19(16)13-21(30-4)23(14)24/h5-6,11,13H,7-10,12H2,1-4H3,(H,27,28)
• InChIKey: LRCCDRZKORHCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164276262
• PubChem CID: 17572172

理论计算性质

• Acid pKa: 10.8751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4163306
• LogD (pH = 7.4): 3.416187
• Log P: 3.4163325
• 摩尔折射率: 125.5828 cm^3
• 极化性: 47.95842 Å^3
• 极化表面积: 92.32 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