N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 747446
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H13N5O2S/c1-10-18-14(20-23-10)12-4-2-11(3-5-12)8-17-15(22)13-9-21-6-7-24-16(21)19-13/h2-7,9H,8H2,1H3,(H,17,22)
• InChIKey: VNDNFWYIWFHBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.390452
• LogD (pH = 7.4): 2.3904831
• Log P: 2.3904836
• 摩尔折射率: 112.196 cm^3
• 极化性: 33.45018 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.96
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4