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

• ChemBase编号: 643689
• 分子式: C19H15FN4O3
• 平均质量: 366.3458032
• 单一同位素质量: 366.11281858
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C19H15FN4O3/c1-26-13-6-4-5-12(9-13)15-10-14(27-23-15)11-21-19(25)17-18(20)24-8-3-2-7-16(24)22-17/h2-10H,11H2,1H3,(H,21,25)
• InChIKey: CDBHRRTYPPFIEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.281158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.135532
• LogD (pH = 7.4): 2.1355548
• Log P: 2.1356063
• 摩尔折射率: 96.8699 cm^3
• 极化性: 36.703644 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5