4-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 684579
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-2-15-16(19-11-24-15)17(21)20-8-7-13(10-20)9-12-3-5-14(6-4-12)18(22)23/h3-6,11,13H,2,7-10H2,1H3,(H,22,23)
• InChIKey: ZNXTWMDLBGOSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0679727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88344723
• LogD (pH = 7.4): -0.79100573
• Log P: 2.3277895
• Molar Refractivity: 88.9057 cm^3
• Polarizability: 33.202747 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.86
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5