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

• ChemBase编号: 218357
• 分子式: C21H27NO7
• 平均质量: 405.44158
• 单一同位素质量: 405.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(O)CO)OC(CC1)(C)C
• Canonical SMILES: OCC(CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)O
• InChI: InChI=1S/C21H27NO7/c1-11-12(2)20(26)28-19-14-5-6-21(3,4)29-15(14)7-16(18(11)19)27-10-17(25)22-8-13(24)9-23/h7,13,23-24H,5-6,8-10H2,1-4H3,(H,22,25)
• InChIKey: SZRPKPNJHCWRNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274267
• PubChem CID: 16408326

理论计算性质

• Acid pKa: 13.563555
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.91885084
• LogD (pH = 7.4): 0.9188506
• Log P: 0.91885084
• 摩尔折射率: 105.14 cm^3
• 极化性: 40.872723 Å^3
• 极化表面积: 114.32 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