N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 586516
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C14H16N4O2S/c1-9-11(10(2)20-17-9)4-3-5-15-13(19)12-8-18-6-7-21-14(18)16-12/h6-8H,3-5H2,1-2H3,(H,15,19)
• InChIKey: NVWHBSLPXYDVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4065108
• LogD (pH = 7.4): 1.4065962
• Log P: 1.4065973
• 摩尔折射率: 92.2673 cm^3
• 极化性: 29.533926 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.76
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5