4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]benzonitrile

• ChemBase编号: 832590
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H18N2O2/c1-2-15-5-3-4-6-18(15)23-17-12-21(13-17)19(22)16-9-7-14(11-20)8-10-16/h3-10,17H,2,12-13H2,1H3
• InChIKey: ZDYGWVWAMVGHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]benzonitrile
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6176162
• LogD (pH = 7.4): 3.6176162
• Log P: 3.6176162
• 摩尔折射率: 88.547 cm^3
• 极化性: 33.661453 Å^3
• 极化表面积: 53.33 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: 2.37
• LOG S: -3.72
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 4