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

• ChemBase编号: 225331
• 分子式: C24H31NO6
• 平均质量: 429.50604
• 单一同位素质量: 429.21513772
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C24H31NO6/c1-14-10-20(27)30-22-16-6-8-23(2,3)31-17(16)11-18(21(14)22)28-13-19(26)25-15-7-9-29-24(4,5)12-15/h10-11,15H,6-9,12-13H2,1-5H3,(H,25,26)
• InChIKey: BPWXANDMCYDCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281241
• PubChem CID: 56763542

理论计算性质

• Acid pKa: 14.748044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5020752
• LogD (pH = 7.4): 2.5020752
• Log P: 2.5020752
• 摩尔折射率: 116.0606 cm^3
• 极化性: 45.072113 Å^3
• 极化表面积: 83.09 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