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

• ChemBase编号: 612521
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2S/c1-25-8-2-7-21-15(24)14-10-26-16-22-13(9-23(14)16)11-3-5-12(6-4-11)17(18,19)20/h3-6,9-10H,2,7-8H2,1H3,(H,21,24)
• InChIKey: QVYONIZJBQLMBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7098422
• LogD (pH = 7.4): 2.711456
• Log P: 2.7114766
• 摩尔折射率: 104.0118 cm^3
• 极化性: 34.937176 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 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: -6.18
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5