3-(2-fluorophenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 397721
• 分子式: C19H17FN4OS
• 平均质量: 368.4278832
• 单一同位素质量: 368.1107104
• SMILES: c12c(noc1CCN(C2)Cc1n2c(nc1C)scc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H17FN4OS/c1-12-16(24-8-9-26-19(24)21-12)11-23-7-6-17-14(10-23)18(22-25-17)13-4-2-3-5-15(13)20/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: ZQHZHLMIPWSUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5622494
• LogD (pH = 7.4): 2.7042768
• Log P: 2.7820032
• 摩尔折射率: 110.8568 cm^3
• 极化性: 38.01451 Å^3
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.89
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 3