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-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 213909
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCc2ccncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1ccncc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-25(2)9-6-18-19(32-25)12-20(22-16-4-3-5-17(16)24(29)31-23(18)22)30-14-21(28)27-13-15-7-10-26-11-8-15/h7-8,10-12H,3-6,9,13-14H2,1-2H3,(H,27,28)
• InChIKey: VQXUTTYMYGEHPK-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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164269819
• PubChem CID: 4869132

理论计算性质

• Acid pKa: 13.739876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6172445
• LogD (pH = 7.4): 2.72531
• Log P: 2.7269313
• 摩尔折射率: 118.1397 cm^3
• 极化性: 45.690838 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