2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase编号: 756919
• 分子式: C12H13N5O2S
• 平均质量: 291.32892
• 单一同位素质量: 291.07899568
• SMILES: c12n(cc(n1)CNC(=O)Cc1nonc1C)cc(s2)C
• Canonical SMILES: O=C(Cc1nonc1C)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C12H13N5O2S/c1-7-5-17-6-9(14-12(17)20-7)4-13-11(18)3-10-8(2)15-19-16-10/h5-6H,3-4H2,1-2H3,(H,13,18)
• InChIKey: VECBYLWBUMAJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.117102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3827442
• LogD (pH = 7.4): 0.40530744
• Log P: 0.40560406
• 摩尔折射率: 85.2757 cm^3
• 极化性: 27.08373 Å^3
• 极化表面积: 85.32 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: 0.87
• LOG S: -2.07
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4