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-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 218149
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCc2nc[nH]c2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H27N3O5/c1-24(2)8-6-17-18(32-24)10-19(21-15-4-3-5-16(15)23(29)31-22(17)21)30-12-20(28)26-9-7-14-11-25-13-27-14/h10-11,13H,3-9,12H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: SWGMQXJHJUHMOJ-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-[2-(1H-imidazol-4-yl)ethyl]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-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164274059
• PubChem CID: 16408127

理论计算性质

• Acid pKa: 13.090842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3555183
• LogD (pH = 7.4): 2.0925915
• Log P: 2.1446183
• 摩尔折射率: 117.4286 cm^3
• 极化性: 45.26851 Å^3
• 极化表面积: 102.54 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