1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 780355
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-6-7-23-16(8-12)21-17(18(23)20)19(24)22-10-15(11-22)26-14-5-3-4-13(9-14)25-2/h3-9,15H,10-11H2,1-2H3
• InChIKey: RCOGKYJDIOVPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(3-methoxyphenoxy)azetidine
• 别名: 3-fluoro-2-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3628228
• LogD (pH = 7.4): 2.362899
• Log P: 2.3629
• 摩尔折射率: 94.3649 cm^3
• 极化性: 35.19628 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.99
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4