N,6-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 419763
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)n2c(nc1C)scc2
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1ccs2)C(c1nocc1)C
• InChI: InChI=1S/C13H14N4O2S/c1-8-11(17-5-7-20-13(17)14-8)12(18)16(3)9(2)10-4-6-19-15-10/h4-7,9H,1-3H3
• InChIKey: XOCXQWBTSRVVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88105243
• LogD (pH = 7.4): 0.8818588
• Log P: 0.88186914
• 摩尔折射率: 86.8795 cm^3
• 极化性: 27.782732 Å^3
• 极化表面积: 63.64 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: 0
• Log P: 0.74
• LOG S: -1.95
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3