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

• ChemBase编号: 603384
• 分子式: C18H15F3N4O2S
• 平均质量: 408.3975096
• 单一同位素质量: 408.0867814
• SMILES: n12c(C(=O)NC3C(=O)NCCC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)13-8-25-14(9-28-17(25)24-13)16(27)23-12-2-1-7-22-15(12)26/h3-6,8-9,12H,1-2,7H2,(H,22,26)(H,23,27)
• InChIKey: VAEKFJUELSCDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -4.03

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.573271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2093477
• LogD (pH = 7.4): 2.2109423
• Log P: 2.210963
• 摩尔折射率: 108.1927 cm^3
• 极化性: 36.618378 Å^3
• 极化表面积: 75.5 Å^2