1-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 635667
• 分子式: C15H13FN2O4
• 平均质量: 304.2731232
• 单一同位素质量: 304.08593513
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H13FN2O4/c16-11-3-1-2-9(4-11)13-6-12(22-17-13)8-18-7-10(15(20)21)5-14(18)19/h1-4,6,10H,5,7-8H2,(H,20,21)
• InChIKey: CPVFHYYPALQTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1541495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15466514
• LogD (pH = 7.4): -1.8566144
• Log P: 1.207516
• 摩尔折射率: 74.1532 cm^3
• 极化性: 29.052534 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.82
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4