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

• ChemBase编号: 506958
• 分子式: C18H18F3N3O2S
• 平均质量: 397.4146296
• 单一同位素质量: 397.10718249
• SMILES: n12c(C(=O)N(CCO)CCC)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)CCO
• InChI: InChI=1S/C18H18F3N3O2S/c1-2-7-23(8-9-25)16(26)15-11-27-17-22-14(10-24(15)17)12-3-5-13(6-4-12)18(19,20)21/h3-6,10-11,25H,2,7-9H2,1H3
• InChIKey: FDSMSMIYXUGZOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1098006
• LogD (pH = 7.4): 3.1113768
• Log P: 3.1113968
• 摩尔折射率: 108.5645 cm^3
• 极化性: 36.688503 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.27
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6