2-(3-fluorophenyl)-2-[(5-propyl-1,2-oxazol-3-yl)formamido]acetic acid

• ChemBase编号: 795123
• 分子式: C15H15FN2O4
• 平均质量: 306.2890032
• 单一同位素质量: 306.10158519
• SMILES: c1(noc(c1)CCC)C(=O)NC(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C15H15FN2O4/c1-2-4-11-8-12(18-22-11)14(19)17-13(15(20)21)9-5-3-6-10(16)7-9/h3,5-8,13H,2,4H2,1H3,(H,17,19)(H,20,21)
• InChIKey: UQOKTMQKHASKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-[(5-propyl-1,2-oxazol-3-yl)formamido]acetic acid
• IUPAC传统名: (3-fluorophenyl)[(5-propyl-1,2-oxazol-3-yl)formamido]acetic acid
• 别名: (3-fluorophenyl){[(5-propyl-3-isoxazolyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5912158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6178926
• LogD (pH = 7.4): -0.8243632
• Log P: 2.521725
• 摩尔折射率: 76.0367 cm^3
• 极化性: 28.221573 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.19
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6