N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 666920
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H17F2N3O3/c1-11(2)15-9-17(27-24-15)18(25)23-10-12-4-3-7-22-19(12)26-16-6-5-13(20)8-14(16)21/h3-9,11H,10H2,1-2H3,(H,23,25)
• InChIKey: RFMCGIVGTYHUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.319696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.593894
• LogD (pH = 7.4): 3.5939033
• Log P: 3.5939503
• 摩尔折射率: 94.5883 cm^3
• 极化性: 34.93513 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.02
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6