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

• ChemBase编号: 689586
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: c12nc(cn1CCS2)CNC(=O)c1ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C11H12N4O2S/c1-7-9(13-6-17-7)10(16)12-4-8-5-15-2-3-18-11(15)14-8/h5-6H,2-4H2,1H3,(H,12,16)
• InChIKey: JXZPNDCGOOUPQH-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-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32523632
• LogD (pH = 7.4): 0.36671597
• Log P: 0.36727303
• 摩尔折射率: 67.9285 cm^3
• 极化性: 25.20132 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.91
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3