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

• ChemBase编号: 432194
• 分子式: C21H17FN4O3
• 平均质量: 392.3830832
• 单一同位素质量: 392.12846864
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H17FN4O3/c1-26(13-19-23-20(25-29-19)15-5-3-2-4-6-15)21(27)18-12-17(24-28-18)11-14-7-9-16(22)10-8-14/h2-10,12H,11,13H2,1H3
• InChIKey: UFFJSFMNCOYNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7826993
• LogD (pH = 7.4): 3.7826998
• Log P: 3.7826998
• 摩尔折射率: 115.7459 cm^3
• 极化性: 38.882896 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.78
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6