1-(4-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase ID: 317286
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCCC1
• InChI: InChI=1S/C17H18N2O4/c1-12(20)13-4-6-14(7-5-13)22-11-15-10-16(18-23-15)17(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11H2,1H3
• InChIKey: OJYIKMQWEZQOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• Synonyms: 1-(4-{[3-(1-pyrrolidinylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268597
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4718819
• LogD (pH = 7.4): 1.471882
• Log P: 1.471882
• Molar Refractivity: 84.8969 cm^3
• Polarizability: 31.682442 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.97
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5