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-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 217449
• 分子式: C22H22N2O5S
• 平均质量: 426.48548
• 单一同位素质量: 426.12494281
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2nccs2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1nccs1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H22N2O5S/c1-22(2)7-6-14-15(29-22)10-16(27-11-17(25)24-21-23-8-9-30-21)18-12-4-3-5-13(12)20(26)28-19(14)18/h8-10H,3-7,11H2,1-2H3,(H,23,24,25)
• InChIKey: LPQFFTZCYXBAID-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-(1,3-thiazol-2-yl)acetamide
• 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-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164273359
• PubChem CID: 16407483

理论计算性质

• Acid pKa: 10.474794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5807364
• LogD (pH = 7.4): 3.5803945
• Log P: 3.580742
• 摩尔折射率: 111.9241 cm^3
• 极化性: 42.583687 Å^3
• 极化表面积: 86.75 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