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

• ChemBase编号: 788660
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)CCC)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: CCCn1ccnc1CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H23N3O/c1-3-9-20-10-8-18-17(20)13-19-11-15(12-19)21-16-7-5-4-6-14(16)2/h4-8,10,15H,3,9,11-13H2,1-2H3
• InChIKey: HPBAQHXWASMPMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4259849
• LogD (pH = 7.4): 2.9987755
• Log P: 3.0180585
• 摩尔折射率: 84.3464 cm^3
• 极化性: 32.79038 Å^3
• 极化表面积: 30.29 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: 3.14
• LOG S: -2.96
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6