({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine

• ChemBase编号: 751957
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: c12nc(cn1ccs2)C(NCc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NCc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C17H16FN5OS/c1-11(14-10-23-6-7-25-17(23)20-14)19-9-16-21-15(22-24-16)8-12-4-2-3-5-13(12)18/h2-7,10-11,19H,8-9H2,1H3
• InChIKey: GQRCDMBWBOTIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-imidazo[2,1-b][1,3]thiazol-6-ylethanamine

理论计算性质

JChem

• 摩尔折射率: 104.8505 cm^3
• 极化性: 34.81016 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9554613
• LogD (pH = 7.4): 3.2602007
• Log P: 3.2658737

Provided by Chembridge

• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.89