2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 386730
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: N1(Cc2ncc[nH]2)CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19N3O/c1-2-12-5-3-4-6-14(12)19-13-9-18(10-13)11-15-16-7-8-17-15/h3-8,13H,2,9-11H2,1H3,(H,16,17)
• InChIKey: KSNIDZWJEXGTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole
• 别名: 2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.618408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6961937
• LogD (pH = 7.4): 2.3329134
• Log P: 2.3596208
• 摩尔折射率: 74.7781 cm^3
• 极化性: 29.184227 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.49
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5