2-{5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase编号: 571178
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(nc(on1)C[C@H]1[C@H]2C=C[C@@H](C1)C2)c1nccnc1
• Canonical SMILES: C(c1nc(no1)c1cnccn1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C14H14N4O/c1-2-10-5-9(1)6-11(10)7-13-17-14(18-19-13)12-8-15-3-4-16-12/h1-4,8-11H,5-7H2/t9-,10+,11+/m1/s1
• InChIKey: DNYQCRHCMIMAJW-VWYCJHECSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC传统名: 2-{5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine
• 别名: 2-{5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8707306
• LogD (pH = 7.4): 1.870731
• Log P: 1.870731
• 摩尔折射率: 81.428 cm^3
• 极化性: 26.900137 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.43
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3