6-(2,5-dimethylphenyl)-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 529012
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCc1nocc1
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)NCc1ccon1)C
• InChI: InChI=1S/C18H16N4O2S/c1-11-3-4-12(2)14(7-11)15-9-22-16(10-25-18(22)20-15)17(23)19-8-13-5-6-24-21-13/h3-7,9-10H,8H2,1-2H3,(H,19,23)
• InChIKey: HUDBUCHYMDCTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-(3-isoxazolylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.743222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.016385
• LogD (pH = 7.4): 3.017957
• Log P: 3.017977
• 摩尔折射率: 107.744 cm^3
• 极化性: 36.715134 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.75
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4