2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 214622
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCc2ccncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCc1ccncc1
• InChI: InChI=1S/C26H28N2O5/c1-26(2)10-7-19-20(33-26)13-21(31-15-22(29)28-14-16-8-11-27-12-9-16)23-17-5-3-4-6-18(17)25(30)32-24(19)23/h8-9,11-13H,3-7,10,14-15H2,1-2H3,(H,28,29)
• InChIKey: AGUBVVFYACPNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164270532
• PubChem CID: 4967945

理论计算性质

• Acid pKa: 13.791142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.061813
• LogD (pH = 7.4): 3.1698787
• Log P: 3.1715
• 摩尔折射率: 122.7407 cm^3
• 极化性: 47.52852 Å^3
• 极化表面积: 86.75 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