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

• ChemBase编号: 219483
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)N(C)C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N(CC(=O)N(C)C)C)c(=O)o2
• InChI: InChI=1S/C24H32N2O6/c1-14-15(8-9-19(27)26(6)13-20(28)25(4)5)23(29)31-22-16-10-11-24(2,3)32-17(16)12-18(30-7)21(14)22/h12H,8-11,13H2,1-7H3
• InChIKey: RFUFOAQFELJEIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275393
• PubChem CID: 16409388

理论计算性质

• Acid pKa: 19.558739
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6722687
• LogD (pH = 7.4): 1.672269
• Log P: 1.672269
• 摩尔折射率: 120.2649 cm^3
• 极化性: 46.32769 Å^3
• 极化表面积: 85.38 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