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

• ChemBase编号: 466421
• 分子式: C19H17ClN4O2S
• 平均质量: 400.88188
• 单一同位素质量: 400.07607448
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C19H17ClN4O2S/c1-11(2)15-7-12(26-23-15)8-21-18(25)17-10-27-19-22-16(9-24(17)19)13-5-3-4-6-14(13)20/h3-7,9-11H,8H2,1-2H3,(H,21,25)
• InChIKey: LLIWFYURNWQGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[(3-isopropyl-5-isoxazolyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.677787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8071811
• LogD (pH = 7.4): 3.8085825
• Log P: 3.8086004
• 摩尔折射率: 116.659 cm^3
• 极化性: 40.53376 Å^3
• 极化表面积: 72.43 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: 1
• Log P: 4.46
• LOG S: -6.82
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4