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

• ChemBase编号: 387670
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: n12c(C(=O)NC(COC)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N3O2S/c1-10(8-25-2)21-15(24)14-9-26-16-22-13(7-23(14)16)11-4-3-5-12(6-11)17(18,19)20/h3-7,9-10H,8H2,1-2H3,(H,21,24)
• InChIKey: AYIWNSOAFSPNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.097732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0664737
• LogD (pH = 7.4): 3.0680716
• Log P: 3.0680919
• 摩尔折射率: 103.5652 cm^3
• 极化性: 34.93806 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.78
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4