N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 862776
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(nonc1C)CC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1nonc1CC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C14H19N3O2/c1-9-13(17-19-16-9)8-14(18)15-5-4-12-7-10-2-3-11(12)6-10/h2-3,10-12H,4-8H2,1H3,(H,15,18)/t10-,11+,12-/m1/s1
• InChIKey: CBDZXRIYHVMMDN-GRYCIOLGSA-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}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.075847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9185135
• LogD (pH = 7.4): 0.9185135
• Log P: 0.9185135
• 摩尔折射率: 72.9082 cm^3
• 极化性: 26.999527 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5