1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 590344
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3noc(c3)C)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-10-15(21-27-12)16-4-2-3-9-22(16)18(25)13-5-7-14(8-6-13)23-11-17(24)20-19(23)26/h5-8,10,16H,2-4,9,11H2,1H3,(H,20,24,26)
• InChIKey: DFSIRAXMMGBVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1616625
• LogD (pH = 7.4): 1.1525847
• Log P: 1.1617806
• Molar Refractivity: 97.1616 cm^3
• Polarizability: 36.268375 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -2.95
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3