3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 319138
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c1(cc(no1)Cc1ccc(F)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1onc(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C15H17FN2O2/c1-10(2)9-17-15(19)14-8-13(18-20-14)7-11-3-5-12(16)6-4-11/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)
• InChIKey: KBNYVNZDHSYBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.434335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.684823
• LogD (pH = 7.4): 2.6847882
• Log P: 2.6848238
• 摩尔折射率: 74.6266 cm^3
• 极化性: 27.577972 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.67
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4