2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile

• ChemBase编号: 313991
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: N1(Cc2c(C#N)cccc2)CC(C1)Oc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C17H16N2O/c18-10-14-6-4-5-7-15(14)11-19-12-17(13-19)20-16-8-2-1-3-9-16/h1-9,17H,11-13H2
• InChIKey: VENVLCYLJLQASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
• 别名: 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9401495
• LogD (pH = 7.4): 3.2959447
• Log P: 3.3030305
• 摩尔折射率: 78.5757 cm^3
• 极化性: 30.612345 Å^3
• 极化表面积: 36.26 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: 2.54
• LOG S: -2.55
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4