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

• ChemBase编号: 832026
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(n(ccn1)C)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1nccn1C
• InChI: InChI=1S/C15H19N3O2/c1-17-8-7-16-15(17)11-18-9-12(10-18)20-14-6-4-3-5-13(14)19-2/h3-8,12H,9-11H2,1-2H3
• InChIKey: TYOYGJQZPLHZQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8854097
• LogD (pH = 7.4): 1.448334
• Log P: 1.4676355
• 摩尔折射率: 76.4958 cm^3
• 极化性: 29.854612 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.52
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5