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

• ChemBase编号: 782600
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H13N5O2S/c1-20(15(22)14-10-21-6-7-24-16(21)18-14)9-12-8-13(19-23-12)11-2-4-17-5-3-11/h2-8,10H,9H2,1H3
• InChIKey: FLMGPWXVOPVQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-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-oxazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}imidazo[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): 1.2966913
• LogD (pH = 7.4): 1.3014553
• Log P: 1.3015164
• 摩尔折射率: 100.5516 cm^3
• 极化性: 34.157063 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: 0.76
• LOG S: -2.32
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4