N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 574012
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C17H16FN3O3/c1-10(2)16-8-15(21-24-16)17(22)19-9-11-7-14(20-23-11)12-5-3-4-6-13(12)18/h3-8,10H,9H2,1-2H3,(H,19,22)
• InChIKey: WJVIGTZNJAXKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.089984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0698116
• LogD (pH = 7.4): 3.069804
• Log P: 3.0698118
• 摩尔折射率: 86.1611 cm^3
• 极化性: 32.680973 Å^3
• 极化表面积: 81.16 Å^2