N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 784530
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C13H13N5O2S/c1-17(7-10-15-11(16-20-10)8-2-3-8)12(19)9-6-18-4-5-21-13(18)14-9/h4-6,8H,2-3,7H2,1H3
• InChIKey: QEWVMOXPTRWZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4562796
• LogD (pH = 7.4): 1.4563104
• Log P: 1.4563107
• 摩尔折射率: 88.5915 cm^3
• 极化性: 28.081282 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 0.58
• LOG S: -1.91
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4