N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 559422
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: c12nc(cn1ccs2)CC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2S/c20-14-3-1-13(2-4-14)5-6-23-11-16(10-18(23)26)21-17(25)9-15-12-24-7-8-27-19(24)22-15/h1-4,7-8,12,16H,5-6,9-11H2,(H,21,25)
• InChIKey: QJRMVEHBRAJAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.690804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6195681
• LogD (pH = 7.4): 1.632894
• Log P: 1.6330668
• 摩尔折射率: 110.8517 cm^3
• 极化性: 37.730457 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: 2.5
• LOG S: -4.27
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6