1-methyl-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 393411
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(n(cnc1)C)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1cncn1C
• InChI: InChI=1S/C15H19N3O/c1-12-5-3-4-6-15(12)19-14-9-18(10-14)8-13-7-16-11-17(13)2/h3-7,11,14H,8-10H2,1-2H3
• InChIKey: CBZSSNBUIZLHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-methyl-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}imidazole
• 别名: 1-methyl-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2006702
• LogD (pH = 7.4): 1.9383714
• Log P: 1.9855629
• 摩尔折射率: 75.6243 cm^3
• 极化性: 29.102169 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.04
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4