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

• ChemBase编号: 341891
• 分子式: C19H20F3N3O2S
• 平均质量: 411.4412096
• 单一同位素质量: 411.12283256
• SMILES: n12c(C(=O)N(CC(C)C)CCO)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C19H20F3N3O2S/c1-12(2)9-24(6-7-26)17(27)16-11-28-18-23-15(10-25(16)18)13-4-3-5-14(8-13)19(20,21)22/h3-5,8,10-12,26H,6-7,9H2,1-2H3
• InChIKey: HDYZWSFHPLHFLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4747827
• LogD (pH = 7.4): 3.4763496
• Log P: 3.4763696
• 摩尔折射率: 113.0361 cm^3
• 极化性: 38.510113 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: 4.07
• LOG S: -5.67
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6