N-[4-(furan-2-yl)phenyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 857835
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCO1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H27N3O4/c26-21(10-13-25-12-3-15-29-25)24-11-1-4-18(16-24)22(27)23-19-8-6-17(7-9-19)20-5-2-14-28-20/h2,5-9,14,18H,1,3-4,10-13,15-16H2,(H,23,27)
• InChIKey: NHNRUZQKDAVFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4177011
• LogD (pH = 7.4): 1.4178646
• Log P: 1.4178668
• Molar Refractivity: 110.2686 cm^3
• Polarizability: 43.406773 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -3.46
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6