N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 731363
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nc(sc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O2S/c1-11-19-15(10-24-11)6-16(22)20-14-7-17(23)21(9-14)8-12-2-4-13(18)5-3-12/h2-5,10,14H,6-9H2,1H3,(H,20,22)
• InChIKey: HQVVOFKTQKOMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3049003
• LogD (pH = 7.4): 1.3062409
• Log P: 1.3062581
• 摩尔折射率: 88.2914 cm^3
• 极化性: 33.78046 Å^3
• 极化表面积: 62.3 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: 1.92
• LOG S: -3.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5