5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-2,4-dimethylpyridine

• ChemBase编号: 826908
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O2/c1-11-7-12(2)19-8-14(11)17(21)20-9-13(10-20)22-16-6-4-3-5-15(16)18/h3-8,13H,9-10H2,1-2H3
• InChIKey: JYSNNWGIZLLNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-2,4-dimethylpyridine
• IUPAC传统名: 5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-2,4-dimethylpyridine
• 别名: 5-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-2,4-dimethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6109874
• LogD (pH = 7.4): 2.8309338
• Log P: 2.8346937
• 摩尔折射率: 85.4638 cm^3
• 极化性: 32.757717 Å^3
• 极化表面积: 42.43 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: 2.02
• LOG S: -3.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3