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

• ChemBase编号: 773287
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c12=NCCn1c(CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2S/c19-13-3-1-2-12(6-13)9-22-10-14(7-17(22)25)21-16(24)8-15-11-26-18-20-4-5-23(15)18/h1-3,6,11,14H,4-5,7-10H2,(H,21,24)
• InChIKey: ZKGDILJLMHTLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1547422
• LogD (pH = 7.4): 0.45993376
• Log P: 0.47778177
• 摩尔折射率: 98.7142 cm^3
• 极化性: 37.08923 Å^3
• 极化表面积: 65.01 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: 0.04
• LOG S: -3.28
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5