3-fluoro-N,5-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 505920
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)c(C)ccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H16FN5O2/c1-12-4-3-5-16-22-17(18(20)25(12)16)19(26)24(2)11-14-10-15(23-27-14)13-6-8-21-9-7-13/h3-10H,11H2,1-2H3
• InChIKey: KOPNIJKXJYEMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,5-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,5-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,5-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4939685
• LogD (pH = 7.4): 1.4987807
• Log P: 1.4988425
• 摩尔折射率: 98.2962 cm^3
• 极化性: 36.89002 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.32
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4