3-(2,6-dimethylphenoxy)-1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine

• ChemBase编号: 549267
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H20FN3O2/c1-12-7-8-16-22-17(19(21)24(16)9-12)20(25)23-10-15(11-23)26-18-13(2)5-4-6-14(18)3/h4-9,15H,10-11H2,1-3H3
• InChIKey: RXDQHRDMVRZUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• 别名: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-3-fluoro-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5472686
• LogD (pH = 7.4): 3.5474124
• Log P: 3.547414
• 摩尔折射率: 97.9841 cm^3
• 极化性: 36.17075 Å^3
• 极化表面积: 46.84 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: 2.52
• LOG S: -3.93
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3