2-{[3-(3-chlorophenoxy)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 389319
• 分子式: C19H17ClN2O
• 平均质量: 324.80408
• 单一同位素质量: 324.10294085
• SMILES: N1(CC(C1)Oc1cc(Cl)ccc1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: Clc1cccc(c1)OC1CN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H17ClN2O/c20-15-5-3-6-17(10-15)23-18-12-22(13-18)11-16-9-8-14-4-1-2-7-19(14)21-16/h1-10,18H,11-13H2
• InChIKey: LQHNVENVWQFPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8380814
• LogD (pH = 7.4): 4.280199
• Log P: 4.2901053
• 摩尔折射率: 91.058 cm^3
• 极化性: 37.267113 Å^3
• 极化表面积: 25.36 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: 3.8
• LOG S: -3.81
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4