N-(1,2-oxazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 514173
• 分子式: C17H11F3N4O2S
• 平均质量: 392.3550496
• 单一同位素质量: 392.05548127
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NCc1nocc1
• InChI: InChI=1S/C17H11F3N4O2S/c18-17(19,20)11-3-1-10(2-4-11)13-8-24-14(9-27-16(24)22-13)15(25)21-7-12-5-6-26-23-12/h1-6,8-9H,7H2,(H,21,25)
• InChIKey: XYHZVYXRBJGRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8673701
• LogD (pH = 7.4): 2.8689625
• Log P: 2.8689828
• 摩尔折射率: 103.6353 cm^3
• 极化性: 34.377895 Å^3
• 极化表面积: 72.43 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: 1
• Log P: 3.46
• LOG S: -6.21
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4