ethyl 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazole-2-carboxylate

• ChemBase编号: 827854
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H20N2O2/c1-2-19-15(18)14-16-6-8-17(14)7-5-13-10-11-3-4-12(13)9-11/h3-4,6,8,11-13H,2,5,7,9-10H2,1H3/t11-,12+,13-/m1/s1
• InChIKey: XTENRLLXWOGWTF-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}imidazole-2-carboxylate
• 别名: ethyl 1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.399068
• LogD (pH = 7.4): 2.4009774
• Log P: 2.401002
• 摩尔折射率: 74.3942 cm^3
• 极化性: 28.215519 Å^3
• 极化表面积: 44.12 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: 0
• Log P: 3.17
• LOG S: -3.81
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6