N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 703178
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: c12nc(cn1ccs2)CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O2S/c19-13-3-1-2-12(6-13)9-23-11-15(8-17(23)25)20-16(24)7-14-10-22-4-5-26-18(22)21-14/h1-6,10,15H,7-9,11H2,(H,20,24)
• InChIKey: OGMVHOKCFGAZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.359238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3309228
• LogD (pH = 7.4): 1.344233
• Log P: 1.3444055
• 摩尔折射率: 106.0967 cm^3
• 极化性: 35.90089 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.86
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5