3-[(3-fluorophenyl)methyl]-N-[furan-2-yl(phenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 396918
• 分子式: C22H17FN2O3
• 平均质量: 376.3803832
• 单一同位素质量: 376.12232063
• SMILES: c1(C(=O)NC(c2occc2)c2ccccc2)cc(no1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H17FN2O3/c23-17-9-4-6-15(12-17)13-18-14-20(28-25-18)22(26)24-21(19-10-5-11-27-19)16-7-2-1-3-8-16/h1-12,14,21H,13H2,(H,24,26)
• InChIKey: LDFQLFZMOKEFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-[furan-2-yl(phenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-[furan-2-yl(phenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-[2-furyl(phenyl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.363385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0094795
• LogD (pH = 7.4): 4.0094385
• Log P: 4.0094805
• 摩尔折射率: 102.1687 cm^3
• 极化性: 38.079044 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.41
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 6