N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 412681
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C21H22N4O2S/c1-13(16-7-5-4-6-8-16)9-17-10-19(27-24-17)20(26)22-11-18-12-25-14(2)15(3)28-21(25)23-18/h4-8,10,12-13H,9,11H2,1-3H3,(H,22,26)
• InChIKey: FGACBEVJXVIUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.290546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.455456
• LogD (pH = 7.4): 3.5001276
• Log P: 3.5007784
• 摩尔折射率: 121.5664 cm^3
• 极化性: 40.736423 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.86
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 6