3-[(4-fluorophenyl)methyl]-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 368250
• 分子式: C21H16F4N4O2
• 平均质量: 432.3709528
• 单一同位素质量: 432.12093865
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)c1cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H16F4N4O2/c1-29-17-7-4-13(21(23,24)25)9-16(17)27-19(29)11-26-20(30)18-10-15(28-31-18)8-12-2-5-14(22)6-3-12/h2-7,9-10H,8,11H2,1H3,(H,26,30)
• InChIKey: JWYZNBMPFNMBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.36505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5653613
• LogD (pH = 7.4): 3.625079
• Log P: 3.625943
• 摩尔折射率: 104.6029 cm^3
• 极化性: 38.840237 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -7.35
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5