2-[1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase ID: 650235
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)C2ON=C(C2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-23(21-14-18(25-29-21)13-16-7-2-1-3-8-16)26-12-6-9-17(15-26)22-24-19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,17,21H,6,9,12-15H2
• InChIKey: YUGBDJJHLUGQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374821
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4882784
• LogD (pH = 7.4): 3.4919972
• Log P: 3.492045
• Molar Refractivity: 107.5545 cm^3
• Polarizability: 43.003323 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.01
• LOG S: -4.12
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4