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

• ChemBase ID: 548036
• Molecular Formular: C17H19ClN2O4
• Molecular Mass: 350.79676
• Monoisotopic Mass: 350.10333478
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H19ClN2O4/c1-10(2)15-8-14(20-24-15)17(23)19-9-12(7-16(21)22)11-3-5-13(18)6-4-11/h3-6,8,10,12H,7,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: UFTPFERFUVUCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1569977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6320283
• LogD (pH = 7.4): -0.0707607
• Log P: 2.9914932
• Molar Refractivity: 90.1588 cm^3
• Polarizability: 34.038086 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7