ethyl 1-[2-(pyridin-3-yloxy)propyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 666874
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(n(ccn1)CC(Oc1cnccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(Oc1cccnc1)C
• InChI: InChI=1S/C14H17N3O3/c1-3-19-14(18)13-16-7-8-17(13)10-11(2)20-12-5-4-6-15-9-12/h4-9,11H,3,10H2,1-2H3
• InChIKey: INBMPQNJUMQWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(pyridin-3-yloxy)propyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(pyridin-3-yloxy)propyl]imidazole-2-carboxylate
• 别名: ethyl 1-[2-(pyridin-3-yloxy)propyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3897052
• LogD (pH = 7.4): 1.4582715
• Log P: 1.4592339
• 摩尔折射率: 72.9747 cm^3
• 极化性: 28.265167 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.79
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 7