6-(2-fluorophenyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 552118
• 分子式: C19H15FN4O2S
• 平均质量: 382.4114032
• 单一同位素质量: 382.08997496
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)CNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C19H15FN4O2S/c20-14-6-2-1-5-13(14)15-10-24-16(11-27-19(24)23-15)18(26)22-9-17(25)12-4-3-7-21-8-12/h1-8,10-11,17,25H,9H2,(H,22,26)
• InChIKey: SIVKYBVXXMXDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-(2-hydroxy-2-pyridin-3-ylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7821352
• LogD (pH = 7.4): 1.8390256
• Log P: 1.8398116
• 摩尔折射率: 110.7638 cm^3
• 极化性: 38.448402 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 5