N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 844032
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H18FN3O2S/c1-11(2)7-14-8-16(24-22-14)18(23)20-9-17-21-15(10-25-17)12-3-5-13(19)6-4-12/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,23)
• InChIKey: FUPYNBHLPMEVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.208991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5277925
• LogD (pH = 7.4): 3.5277524
• Log P: 3.5278125
• 摩尔折射率: 93.8492 cm^3
• 极化性: 36.28498 Å^3
• 极化表面积: 68.02 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: 3.11
• LOG S: -4.48
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6