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-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 217934
• 分子式: C23H24N2O5S
• 平均质量: 440.51206
• 单一同位素质量: 440.14059288
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2nccs2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1nccs1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C23H24N2O5S/c1-23(2)8-7-15-16(30-23)11-17(28-12-18(26)25-22-24-9-10-31-22)19-13-5-3-4-6-14(13)21(27)29-20(15)19/h9-11H,3-8,12H2,1-2H3,(H,24,25,26)
• InChIKey: AOSNJIHBJUWKKD-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164273844
• PubChem CID: 16407923

理论计算性质

• Acid pKa: 10.474794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0253053
• LogD (pH = 7.4): 4.024963
• Log P: 4.0253105
• 摩尔折射率: 116.5251 cm^3
• 极化性: 44.415443 Å^3
• 极化表面积: 86.75 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