5-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 729706
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: n1c(c2ncn(c2)C)noc1C1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)C1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C13H14N4O/c1-17-6-11(14-7-17)12-15-13(18-16-12)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3/t8-,9+,10?/m1/s1
• InChIKey: KDBMDXQORREMBZ-ZDGBYWQASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
• 别名: 5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1407802
• LogD (pH = 7.4): 2.1957994
• Log P: 2.1965542
• 摩尔折射率: 79.0182 cm^3
• 极化性: 25.42802 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.14
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2