6-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 511149
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n12c(nc(c2)c2ccc(cc2)C)scc1C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H22N4O2S/c1-14-5-7-15(8-6-14)16-12-24-17(13-27-20(24)22-16)19(26)21-9-3-11-23-10-2-4-18(23)25/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,26)
• InChIKey: OERLATWFVUAXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-methylphenyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.018644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8649211
• LogD (pH = 7.4): 1.8665462
• Log P: 1.8665669
• 摩尔折射率: 117.2214 cm^3
• 极化性: 40.89938 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.05
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6