2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(dimethylcarbamoyl)methyl]-N-methylacetamide

• ChemBase编号: 219232
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N(CC(=O)N(C)C)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N(CC(=O)N(C)C)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H30N2O6/c1-24(2)10-9-16-17(32-24)11-18(30-13-20(28)26(5)12-19(27)25(3)4)21-14-7-6-8-15(14)23(29)31-22(16)21/h11H,6-10,12-13H2,1-5H3
• InChIKey: JQYGTRKDHUCFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(dimethylcarbamoyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[(dimethylcarbamoyl)methyl]-N-methylacetamide

登记号

• PubChem SID: 164275142
• PubChem CID: 16409146

理论计算性质

• Acid pKa: 16.531849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5621995
• LogD (pH = 7.4): 1.5621995
• Log P: 1.5621995
• 摩尔折射率: 118.2809 cm^3
• 极化性: 45.608604 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 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