N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 454830
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H20F2N2O3/c21-15-3-4-19(17(22)9-15)26-11-16-10-18(24-27-16)20(25)23-6-5-14-8-12-1-2-13(14)7-12/h1-4,9-10,12-14H,5-8,11H2,(H,23,25)/t12-,13+,14-/m1/s1
• InChIKey: NIXKMHNBTCQCFW-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-[(2,4-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1803875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3548849
• LogD (pH = 7.4): 3.3548784
• Log P: 3.3548849
• 摩尔折射率: 96.7228 cm^3
• 极化性: 35.592243 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: 4.06
• LOG S: -5.91
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7