N-(1-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 482955
• 分子式: C18H18F3N3O2S
• 平均质量: 397.4146296
• 单一同位素质量: 397.10718249
• SMILES: n12c(C(=O)NC(C(C)C)CO)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(C(C)C)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c1-10(2)14(8-25)22-16(26)15-9-27-17-23-13(7-24(15)17)11-3-5-12(6-4-11)18(19,20)21/h3-7,9-10,14,25H,8H2,1-2H3,(H,22,26)
• InChIKey: SGTAUEYYNAFERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)-2-methylpropyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.310836
• LogD (pH = 7.4): 3.3124402
• Log P: 3.3124607
• 摩尔折射率: 107.8096 cm^3
• 极化性: 36.68856 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.9
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5