5-(2,6-difluorophenoxymethyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 385952
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H24F2N2O3/c1-22(2)14-7-6-13(16(22)10-14)8-9-25-21(27)19-11-15(29-26-19)12-28-20-17(23)4-3-5-18(20)24/h3-6,11,14,16H,7-10,12H2,1-2H3,(H,25,27)/t14-,16-/m0/s1
• InChIKey: DJNXYECNRIBJNL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8982933
• LogD (pH = 7.4): 3.8982868
• Log P: 3.8982933
• 摩尔折射率: 105.4799 cm^3
• 极化性: 39.24311 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.84
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7