N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 486766
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H18N4O2S/c1-8(2)13-5-12(18-21-13)14(20)16-6-11-7-19-9(3)10(4)22-15(19)17-11/h5,7-8H,6H2,1-4H3,(H,16,20)
• InChIKey: AGUHOIZQUMOLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.211564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3110034
• LogD (pH = 7.4): 2.3557782
• Log P: 2.3563864
• 摩尔折射率: 96.9992 cm^3
• 极化性: 31.2803 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.19
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4