N-(propan-2-yl)-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)acetamide

• ChemBase编号: 793933
• 分子式: C18H17F3N4O2S
• 平均质量: 410.4133896
• 单一同位素质量: 410.10243146
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2S/c1-10(2)23-15(26)7-22-16(27)14-9-28-17-24-13(8-25(14)17)11-3-5-12(6-4-11)18(19,20)21/h3-6,8-10H,7H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: OCNLHVQBAKDEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)acetamide
• IUPAC传统名: N-isopropyl-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)acetamide
• 别名: N-[2-(isopropylamino)-2-oxoethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.595842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3649743
• LogD (pH = 7.4): 2.3665717
• Log P: 2.3665922
• 摩尔折射率: 110.0738 cm^3
• 极化性: 37.319435 Å^3
• 极化表面积: 75.5 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: 3.78
• LOG S: -5.42
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6