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

• ChemBase ID: 457051
• Molecular Formular: C22H20N6O3
• Molecular Mass: 416.4326
• Monoisotopic Mass: 416.15968853
• SMILES: n1c(noc1CN1CCN(c2c3c(ncn2)cccc3)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc(n1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C22H20N6O3/c1-2-4-17-16(3-1)22(24-13-23-17)28-9-7-27(8-10-28)12-20-25-21(26-31-20)15-5-6-18-19(11-15)30-14-29-18/h1-6,11,13H,7-10,12,14H2
• InChIKey: TZPGZYZNLVSZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.8648462
• LogD (pH = 7.4): 3.7258115
• Log P: 3.7586784
• Molar Refractivity: 125.3264 cm^3
• Polarizability: 44.63141 Å^3
• Polar Surface Area: 89.64 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: 2.09
• LOG S: -2.56
• Polar Surface Area: 89.64 Å^2
• Rotatable Bonds: 4