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-2-ylmethyl)acetamide

• ChemBase编号: 214229
• 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)NCc2ncccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-25(2)10-9-18-19(32-25)12-20(22-16-7-5-8-17(16)24(29)31-23(18)22)30-14-21(28)27-13-15-6-3-4-11-26-15/h3-4,6,11-12H,5,7-10,13-14H2,1-2H3,(H,27,28)
• InChIKey: BDMONUIZZHIPFC-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-2-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-2-ylmethyl)acetamide

登记号

• PubChem SID: 164270139
• PubChem CID: 4869690

理论计算性质

• Acid pKa: 12.847966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7904222
• LogD (pH = 7.4): 2.8081703
• Log P: 2.8084033
• 摩尔折射率: 117.6175 cm^3
• 极化性: 45.691917 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