1-(4-hydroxyphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 829311
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c12nc(cn1CCS2)CNC(=O)C1CN(C(=O)C1)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H18N4O3S/c22-14-3-1-13(2-4-14)21-9-11(7-15(21)23)16(24)18-8-12-10-20-5-6-25-17(20)19-12/h1-4,10-11,22H,5-9H2,(H,18,24)
• InChIKey: WQSPPFDQHZOFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-hydroxyphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.41004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54414016
• LogD (pH = 7.4): 0.58149767
• Log P: 0.58625317
• 摩尔折射率: 94.1262 cm^3
• 极化性: 36.05323 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4