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

• ChemBase编号: 378286
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: C1(ON=C(C1)Cc1ccccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C18H17FN2O2/c19-16-9-5-4-8-14(16)12-20-18(22)17-11-15(21-23-17)10-13-6-2-1-3-7-13/h1-9,17H,10-12H2,(H,20,22)
• InChIKey: XRMVCORZZIGDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2374258
• LogD (pH = 7.4): 3.2402136
• Log P: 3.24025
• 摩尔折射率: 84.7388 cm^3
• 极化性: 32.52845 Å^3
• 极化表面积: 50.69 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: 3.78
• LOG S: -3.74
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5