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-2-yl)acetamide

• ChemBase编号: 217211
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2ncccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-25(2)11-10-17-18(32-25)13-19(30-14-21(28)27-20-9-5-6-12-26-20)22-15-7-3-4-8-16(15)24(29)31-23(17)22/h5-6,9,12-13H,3-4,7-8,10-11,14H2,1-2H3,(H,26,27,28)
• InChIKey: VGHWPNCGAOVZCT-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-2-yl)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-2-yl)acetamide

登记号

• PubChem SID: 164273121
• PubChem CID: 16407311

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.58042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0460377
• LogD (pH = 7.4): 4.0588584
• Log P: 4.059053
• 摩尔折射率: 120.0 cm^3
• 极化性: 45.686344 Å^3
• 极化表面积: 86.75 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds