N-cyclopropyl-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)acetamide

• ChemBase编号: 213853
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO5/c1-23(2)10-9-16-17(29-23)11-18(27-12-19(25)24-13-7-8-13)20-14-5-3-4-6-15(14)22(26)28-21(16)20/h11,13H,3-10,12H2,1-2H3,(H,24,25)
• InChIKey: WAXMTQWXLLKXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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)acetamide
• IUPAC传统名: N-cyclopropyl-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)acetamide

登记号

• PubChem SID: 164269763
• PubChem CID: 4869033

理论计算性质

• Acid pKa: 14.69378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1302638
• LogD (pH = 7.4): 3.1302638
• Log P: 3.1302638
• 摩尔折射率: 107.4962 cm^3
• 极化性: 41.799866 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4
• 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