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-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 219885
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N(CCc2ncccc2)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C27H30N2O5/c1-27(2)12-10-20-21(34-27)15-22(24-18-8-6-9-19(18)26(31)33-25(20)24)32-16-23(30)29(3)14-11-17-7-4-5-13-28-17/h4-5,7,13,15H,6,8-12,14,16H2,1-3H3
• InChIKey: YZKJZUXBOJZNHD-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-methyl-N-[2-(pyridin-2-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-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164275795
• PubChem CID: 17571761

理论计算性质

• Acid pKa: 16.613178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2251186
• LogD (pH = 7.4): 3.2685075
• Log P: 3.2690918
• 摩尔折射率: 127.2136 cm^3
• 极化性: 49.369427 Å^3
• 极化表面积: 77.96 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