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

• ChemBase编号: 604647
• 分子式: C16H17FN4O3S
• 平均质量: 364.3945832
• 单一同位素质量: 364.10053964
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1oc(nn1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CSc1nnc(o1)C
• InChI: InChI=1S/C16H17FN4O3S/c1-10-19-20-16(24-10)25-9-14(22)18-13-6-15(23)21(8-13)7-11-3-2-4-12(17)5-11/h2-5,13H,6-9H2,1H3,(H,18,22)
• InChIKey: ZLFJZRPWQPLGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.92041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08442296
• LogD (pH = 7.4): 0.08442291
• Log P: 0.08442303
• 摩尔折射率: 91.5374 cm^3
• 极化性: 34.27496 Å^3

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.92