3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]benzonitrile

• ChemBase编号: 359871
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18N2O2/c1-13-5-3-6-14(2)18(13)23-17-11-21(12-17)19(22)16-8-4-7-15(9-16)10-20/h3-9,17H,11-12H2,1-2H3
• InChIKey: GVDBIZORXPVYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]benzonitrile
• 别名: 3-{[3-(2,6-dimethylphenoxy)-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): 3.6864688
• LogD (pH = 7.4): 3.6864688
• Log P: 3.6864688
• 摩尔折射率: 88.9872 cm^3
• 极化性: 33.585598 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3