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

• ChemBase编号: 218299
• 分子式: C21H27NO7
• 平均质量: 405.44158
• 单一同位素质量: 405.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C)O
• InChI: InChI=1S/C21H27NO7/c1-12-7-18(26)28-20-14-5-6-21(2,3)29-15(14)8-16(19(12)20)27-11-17(25)22(4)9-13(24)10-23/h7-8,13,23-24H,5-6,9-11H2,1-4H3
• InChIKey: MRRXKKODIRZOHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274209
• PubChem CID: 16408271

理论计算性质

• Acid pKa: 13.981916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74697644
• LogD (pH = 7.4): 0.7469763
• Log P: 0.74697644
• 摩尔折射率: 105.6796 cm^3
• 极化性: 40.872974 Å^3
• 极化表面积: 105.53 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