N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 700371
• 分子式: C15H12N6O2S
• 平均质量: 340.35978
• 单一同位素质量: 340.07424465
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H12N6O2S/c1-20(14(22)11-8-21-6-7-24-15(21)17-11)9-12-18-13(19-23-12)10-2-4-16-5-3-10/h2-8H,9H2,1H3
• InChIKey: ZCCVXKDNMQOECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.350106
• LogD (pH = 7.4): 1.3506788
• Log P: 1.3506861
• 摩尔折射率: 109.8221 cm^3
• 极化性: 32.676888 Å^3
• 极化表面积: 89.42 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: 7
• 质子供体: 0
• Log P: 0.002
• LOG S: -2.21
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4