2-(4-fluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 596906
• 分子式: C19H15FN4O3
• 平均质量: 366.3458032
• 单一同位素质量: 366.11281858
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C19H15FN4O3/c20-13-4-6-15(7-5-13)26-12-18-23-16(11-27-18)19(25)22-10-14-9-21-17-3-1-2-8-24(14)17/h1-9,11H,10,12H2,(H,22,25)
• InChIKey: IAUZWPPHYOMBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.221836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94867283
• LogD (pH = 7.4): 1.5630075
• Log P: 1.588752
• 摩尔折射率: 95.3582 cm^3
• 极化性: 35.395386 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.39
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6