N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 630680
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3OCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O4/c28-22(16-11-13-27(14-12-16)24(29)21-6-3-15-30-21)25-18-9-7-17(8-10-18)23-26-19-4-1-2-5-20(19)31-23/h1-2,4-5,7-10,16,21H,3,6,11-15H2,(H,25,28)
• InChIKey: WWZRPVKCHUPDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7394965
• LogD (pH = 7.4): 2.739498
• Log P: 2.7394984
• Molar Refractivity: 126.4249 cm^3
• Polarizability: 45.996258 Å^3
• Polar Surface Area: 84.67 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: 2.27
• LOG S: -4.72
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4