2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 409296
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2nc(no2)COc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-2-8-17(9-3-1)27-15-20-24-21(29-25-20)14-26-12-6-7-16(13-26)22-23-18-10-4-5-11-19(18)28-22/h1-5,8-11,16H,6-7,12-15H2
• InChIKey: DZOQVORIPZFRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2267432
• LogD (pH = 7.4): 3.727722
• Log P: 3.9466822
• Molar Refractivity: 107.8783 cm^3
• Polarizability: 42.40215 Å^3
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.81
• LOG S: -3.6
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6