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-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 214727
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCn2cncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCCn1cncc1
• InChI: InChI=1S/C25H29N3O5/c1-25(2)8-7-18-19(33-25)13-20(22-16-5-3-6-17(16)24(30)32-23(18)22)31-14-21(29)27-9-4-11-28-12-10-26-15-28/h10,12-13,15H,3-9,11,14H2,1-2H3,(H,27,29)
• InChIKey: KRGTYVZYNYAWSW-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-[3-(1H-imidazol-1-yl)propyl]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-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164270637
• PubChem CID: 4968118

理论计算性质

• Acid pKa: 14.753482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6541811
• LogD (pH = 7.4): 2.118352
• Log P: 2.1870172
• 摩尔折射率: 122.4899 cm^3
• 极化性: 47.10451 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7
• 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