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

• ChemBase编号: 437085
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12=NCCn1c(CC(=O)N(Cc1oc(nn1)c1ccccc1)C)cs2
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C17H17N5O2S/c1-21(15(23)9-13-11-25-17-18-7-8-22(13)17)10-14-19-20-16(24-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: YMZPRTYIDRKAKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23793842
• LogD (pH = 7.4): 0.37664202
• Log P: 0.39448464
• 摩尔折射率: 108.6479 cm^3
• 极化性: 36.76779 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.04
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5