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

• ChemBase编号: 492552
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H18FN3O2/c1-13-6-7-18-21-17(11-22(18)8-13)19(24)23-9-15(10-23)25-12-14-4-2-3-5-16(14)20/h2-8,11,15H,9-10,12H2,1H3
• InChIKey: DQRYZOTVMWOARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methoxy]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• IUPAC传统名: 3-[(2-fluorophenyl)methoxy]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• 别名: 2-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-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): 2.6563563
• LogD (pH = 7.4): 2.665142
• Log P: 2.6652553
• 摩尔折射率: 93.0511 cm^3
• 极化性: 34.493656 Å^3
• 极化表面积: 46.84 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: 2.05
• LOG S: -3.42
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4