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

• ChemBase编号: 830971
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(cc(no1)C1CC1)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C19H15F2N3O3/c20-13-5-6-16(14(21)8-13)26-19-12(2-1-7-22-19)10-23-18(25)17-9-15(24-27-17)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,23,25)
• InChIKey: ATGCOZCVCPWQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.31563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1301682
• LogD (pH = 7.4): 3.130177
• Log P: 3.1302245
• 摩尔折射率: 92.7861 cm^3
• 极化性: 34.230076 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: 2.17
• LOG S: -3.76
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6