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

• ChemBase ID: 823329
• Molecular Formular: C16H17ClN2O4
• Molecular Mass: 336.77018
• Monoisotopic Mass: 336.08768471
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(CC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Cl)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H17ClN2O4/c1-9(2)14-7-13(19-23-14)16(22)18-12(8-15(20)21)10-4-3-5-11(17)6-10/h3-7,9,12H,8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: REGWUHNBPQGVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0862937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5614651
• LogD (pH = 7.4): -0.119212575
• Log P: 2.9882953
• Molar Refractivity: 85.12 cm^3
• Polarizability: 32.211018 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: 2.57
• LOG S: -3.85
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6