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

• ChemBase编号: 711799
• 分子式: C17H15F3N4O2S
• 平均质量: 396.3868096
• 单一同位素质量: 396.0867814
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N(C(c1nc(no1)C)C)C
• Canonical SMILES: CC(N(C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F)C)c1onc(n1)C
• InChI: InChI=1S/C17H15F3N4O2S/c1-9(14-21-10(2)23-26-14)24(3)16(25)13-8-27-15(22-13)11-4-6-12(7-5-11)17(18,19)20/h4-9H,1-3H3
• InChIKey: YOOQNOUKDZLMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8721604
• LogD (pH = 7.4): 3.8721607
• Log P: 3.8721607
• 摩尔折射率: 104.5155 cm^3
• 极化性: 34.478657 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.2
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5