N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 538699
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc2c1CCCC2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H25N3O4/c28-23(25-18-11-9-16(10-12-18)20-8-4-14-30-20)17-5-3-13-27(15-17)24(29)22-19-6-1-2-7-21(19)31-26-22/h4,8-12,14,17H,1-3,5-7,13,15H2,(H,25,28)
• InChIKey: UOSXOKAWQGYDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6087737
• LogD (pH = 7.4): 3.6087737
• Log P: 3.608774
• Molar Refractivity: 117.5458 cm^3
• Polarizability: 44.567398 Å^3
• Polar Surface Area: 88.58 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: 3.52
• LOG S: -6.32
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4