1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxyphenyl)azetidine

• ChemBase编号: 342164
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C19H18FN3O2/c1-12-5-3-8-16-21-17(18(20)23(12)16)19(24)22-10-9-15(22)13-6-4-7-14(11-13)25-2/h3-8,11,15H,9-10H2,1-2H3
• InChIKey: AYVFXQQUFIOEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxyphenyl)azetidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxyphenyl)azetidine
• 别名: 3-fluoro-2-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-5-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): 2.189343
• LogD (pH = 7.4): 2.1894224
• Log P: 2.1894233
• 摩尔折射率: 93.3992 cm^3
• 极化性: 34.481266 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: 1.77
• LOG S: -3.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3