2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 846542
• Molecular Formular: C21H19N5O4
• Molecular Mass: 405.40666
• Monoisotopic Mass: 405.14370411
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2nc(no2)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc(n1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H19N5O4/c1-2-4-16-15(3-1)22-21(29-16)26-9-7-25(8-10-26)12-19-23-20(24-30-19)14-5-6-17-18(11-14)28-13-27-17/h1-6,11H,7-10,12-13H2
• InChIKey: KBWPHWQJTDYAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 2-(4-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2668176
• LogD (pH = 7.4): 3.9092162
• Log P: 3.928417
• Molar Refractivity: 118.4088 cm^3
• Polarizability: 42.41595 Å^3
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.24
• LOG S: -2.64
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 4