N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 435365
• 分子式: C16H13F3N4O2S
• 平均质量: 382.3602296
• 单一同位素质量: 382.07113134
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O2S/c1-2-12-22-23-13(25-12)7-20-14(24)11-8-26-15(21-11)9-3-5-10(6-4-9)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,20,24)
• InChIKey: LARUQYDPVFDYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.44872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5975034
• LogD (pH = 7.4): 2.597504
• Log P: 2.597504
• 摩尔折射率: 99.8776 cm^3
• 极化性: 32.67187 Å^3
• 极化表面积: 80.91 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: 3.08
• LOG S: -4.62
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6