N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 848352
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c12nc(cn1CCS2)CNC(=O)c1noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H16N4O2S/c1-8(2)11-5-10(16-19-11)12(18)14-6-9-7-17-3-4-20-13(17)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,18)
• InChIKey: HENVZDRBIWEQBL-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-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.229596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6353855
• LogD (pH = 7.4): 1.6768596
• Log P: 1.6774223
• 摩尔折射率: 77.6567 cm^3
• 极化性: 28.856833 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: 1.29
• LOG S: -2.43
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4