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

• ChemBase ID: 783601
• Molecular Formular: C16H17FN2O4
• Molecular Mass: 320.3155832
• Monoisotopic Mass: 320.11723525
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H17FN2O4/c1-9(2)14-7-13(19-23-14)16(22)18-12(8-15(20)21)10-3-5-11(17)6-4-10/h3-7,9,12H,8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: XFNDCVVGWZFTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-[(5-isopropyl-1,2-oxazol-3-yl)formamido]propanoic acid
• Synonyms: 3-(4-fluorophenyl)-3-{[(5-isopropyl-3-isoxazolyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0790257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0931777
• LogD (pH = 7.4): -0.585056
• Log P: 2.5269525
• Molar Refractivity: 80.5316 cm^3
• Polarizability: 30.041653 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.26
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6