N3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 842603
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: C(=O)(N1CC(C(=O)NCc2cc(on2)c2occc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H22N4O4/c1-20(2)17(23)21-7-3-5-12(11-21)16(22)18-10-13-9-15(25-19-13)14-6-4-8-24-14/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H,18,22)
• InChIKey: QEUUDEJXALSSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[5-(2-furyl)isoxazol-3-yl]methyl}-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.025414756
• LogD (pH = 7.4): -0.025414728
• Log P: -0.025414504
• Molar Refractivity: 90.6132 cm^3
• Polarizability: 35.426983 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.32
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 4