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

• ChemBase编号: 313903
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C1(C(=O)NC(C)(C)C)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NC(C)(C)C
• InChI: InChI=1S/C15H19FN2O2/c1-15(2,3)17-14(19)13-9-12(18-20-13)8-10-4-6-11(16)7-5-10/h4-7,13H,8-9H2,1-3H3,(H,17,19)
• InChIKey: TWFBKMUNRFWAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.566623
• LogD (pH = 7.4): 2.5696971
• Log P: 2.5697365
• 摩尔折射率: 73.9318 cm^3
• 极化性: 28.484453 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.67
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4