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-hydroxypropyl)acetamide

• ChemBase编号: 214303
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCO)OC(CC1)(C)C
• Canonical SMILES: OCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-22(2)8-7-15-16(29-22)11-17(27-12-18(25)23-9-4-10-24)19-13-5-3-6-14(13)21(26)28-20(15)19/h11,24H,3-10,12H2,1-2H3,(H,23,25)
• InChIKey: KZEWXGDRAXSTHY-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-hydroxypropyl)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-hydroxypropyl)acetamide

登记号

• PubChem SID: 164270213
• PubChem CID: 4869803

理论计算性质

• Acid pKa: 14.741615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5899884
• LogD (pH = 7.4): 1.5899882
• Log P: 1.5899884
• 摩尔折射率: 106.8417 cm^3
• 极化性: 41.33183 Å^3
• 极化表面积: 94.09 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