8-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide

• ChemBase编号: 341966
• 分子式: C21H15F2N3O3
• 平均质量: 395.3589064
• 单一同位素质量: 395.1081478
• SMILES: c1(nc(c(o1)C)COc1c2nc(C(=O)N)ccc2ccc1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1COc1cccc2c1nc(cc2)C(=O)N)c1cccc(c1F)F
• InChI: InChI=1S/C21H15F2N3O3/c1-11-16(26-21(29-11)13-5-3-6-14(22)18(13)23)10-28-17-7-2-4-12-8-9-15(20(24)27)25-19(12)17/h2-9H,10H2,1H3,(H2,24,27)
• InChIKey: STBZXOXIQBFTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide
• IUPAC传统名: 8-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide
• 别名: 8-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.723272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4672906
• LogD (pH = 7.4): 3.4672916
• Log P: 3.4672916
• 摩尔折射率: 110.6328 cm^3
• 极化性: 39.26746 Å^3
• 极化表面积: 91.24 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: 3.12
• LOG S: -4.75
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5