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

• ChemBase编号: 327623
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(noc(c1)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C16H16FN3O3/c1-10-6-14(19-23-10)16(22)18-13-7-15(21)20(9-13)8-11-2-4-12(17)5-3-11/h2-6,13H,7-9H2,1H3,(H,18,22)
• InChIKey: QPWBDVSVZHXBNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1083419
• LogD (pH = 7.4): 1.1083391
• Log P: 1.1083419
• 摩尔折射率: 81.1826 cm^3
• 极化性: 29.988691 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.31
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4