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

• ChemBase编号: 526220
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H15F2N3O3/c1-2-15-13(10-23-26-15)17(24)22-9-11-4-3-7-21-18(11)25-16-6-5-12(19)8-14(16)20/h3-8,10H,2,9H2,1H3,(H,22,24)
• InChIKey: XCXXKJKOZLIEDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.058006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.021085
• LogD (pH = 7.4): 3.021139
• Log P: 3.0211406
• 摩尔折射率: 90.5916 cm^3
• 极化性: 33.113716 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: 2.53
• LOG S: -3.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6