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

• ChemBase编号: 624824
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C17H24N2O2/c1-11(2)7-15-10-16(21-19-15)17(20)18-6-5-14-9-12-3-4-13(14)8-12/h3-4,10-14H,5-9H2,1-2H3,(H,18,20)/t12-,13+,14-/m1/s1
• InChIKey: VFFMCJJJJBXVKE-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}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.459765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6803215
• LogD (pH = 7.4): 2.680289
• Log P: 2.6803226
• 摩尔折射率: 83.9542 cm^3
• 极化性: 31.318455 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.8
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6