2-(3-fluorophenoxymethyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 547537
• 分子式: C18H15FN4O3S
• 平均质量: 386.4001032
• 单一同位素质量: 386.08488958
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1nc(oc1)COc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H15FN4O3S/c1-11(14-8-23-5-6-27-18(23)22-14)20-17(24)15-9-26-16(21-15)10-25-13-4-2-3-12(19)7-13/h2-9,11H,10H2,1H3,(H,20,24)
• InChIKey: QMGUVQHEXOVGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.156213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.344126
• LogD (pH = 7.4): 2.3525727
• Log P: 2.3526883
• 摩尔折射率: 107.0284 cm^3
• 极化性: 36.003666 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.29
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6