2-(3-chloro-4-fluorophenyl)-2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}acetic acid

• ChemBase编号: 678411
• 分子式: C15H14ClFN2O4
• 平均质量: 340.7340632
• 单一同位素质量: 340.06261284
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: CC(c1onc(c1)C(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O)C
• InChI: InChI=1S/C15H14ClFN2O4/c1-7(2)12-6-11(19-23-12)14(20)18-13(15(21)22)8-3-4-10(17)9(16)5-8/h3-7,13H,1-2H3,(H,18,20)(H,21,22)
• InChIKey: ICKYOVZQQYVYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}acetic acid
• IUPAC传统名: (3-chloro-4-fluorophenyl)[(5-isopropyl-1,2-oxazol-3-yl)formamido]acetic acid
• 别名: (3-chloro-4-fluorophenyl){[(5-isopropyl-3-isoxazolyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6379726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1874593
• LogD (pH = 7.4): -0.283238
• Log P: 3.0461738
• 摩尔折射率: 80.7121 cm^3
• 极化性: 30.205976 Å^3
• 极化表面积: 92.43 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5