N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 626337
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c12nc(cn1CCS2)CNC(=O)c1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H14N4O2S/c21-15(17-9-12-10-20-6-7-23-16(20)18-12)13-8-14(22-19-13)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,17,21)
• InChIKey: BEBXRTOLYPAUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.574064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1155555
• LogD (pH = 7.4): 2.1570327
• Log P: 2.1575923
• 摩尔折射率: 88.5251 cm^3
• 极化性: 34.29873 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.25
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4