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

• ChemBase编号: 617924
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H17FN4O2S/c19-13-3-1-12(2-4-13)5-6-22-10-14(9-16(22)24)20-17(25)15-11-23-7-8-26-18(23)21-15/h1-4,7-8,11,14H,5-6,9-10H2,(H,20,25)
• InChIKey: VNXQIXOYHHWEAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6528692
• LogD (pH = 7.4): 1.6529009
• Log P: 1.6529014
• 摩尔折射率: 106.8003 cm^3
• 极化性: 35.708836 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5