N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 773780
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H16N4O2S/c1-11-14(15(20-23-11)12-5-3-2-4-6-12)16(22)18-9-13-10-21-7-8-24-17(21)19-13/h2-6,10H,7-9H2,1H3,(H,18,22)
• InChIKey: KRYPORDLVDYTJW-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-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.673966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.395113
• LogD (pH = 7.4): 2.4365952
• Log P: 2.4371524
• 摩尔折射率: 93.7973 cm^3
• 极化性: 36.055264 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: 0.86
• LOG S: -2.42
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4