N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 681783
• 分子式: C15H14FN3O2S
• 平均质量: 319.3539632
• 单一同位素质量: 319.07907592
• SMILES: N1(C(=O)CC(NC(=O)c2ncsc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cscn1
• InChI: InChI=1S/C15H14FN3O2S/c16-11-3-1-2-10(4-11)6-19-7-12(5-14(19)20)18-15(21)13-8-22-9-17-13/h1-4,8-9,12H,5-7H2,(H,18,21)
• InChIKey: IXAARBQZMXMBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-thiazole-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.516478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2030276
• LogD (pH = 7.4): 1.203028
• Log P: 1.2030281
• 摩尔折射率: 79.7993 cm^3
• 极化性: 30.017874 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4