N-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 727430
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H12N4O2S/c21-14(13-9-20-6-7-23-16(20)19-13)17-8-12-10-22-15(18-12)11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,17,21)
• InChIKey: OCSIJVGJBLJESQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0259912
• LogD (pH = 7.4): 2.0260236
• Log P: 2.026024
• 摩尔折射率: 107.0169 cm^3
• 极化性: 32.53378 Å^3
• 极化表面积: 72.43 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: 3.56
• LOG S: -4.61
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4