5-(2,6-difluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 419410
• 分子式: C20H16F2N4O3
• 平均质量: 398.3628464
• 单一同位素质量: 398.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H16F2N4O3/c21-15-4-3-5-16(22)19(15)28-12-14-10-17(25-29-14)20(27)23-8-7-13-11-26-9-2-1-6-18(26)24-13/h1-6,9-11H,7-8,12H2,(H,23,27)
• InChIKey: MUZKFDLJGQTNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6710098
• LogD (pH = 7.4): 2.3729753
• Log P: 2.399426
• 摩尔折射率: 101.1574 cm^3
• 极化性: 36.988724 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.16
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7