5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 855289
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12c(non1)ccc(c2)CN1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H22N4O2/c1-14-12-23(16-4-6-17(24-2)7-5-16)10-9-22(14)13-15-3-8-18-19(11-15)21-25-20-18/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: SVDLAVPNMMZHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9988841
• LogD (pH = 7.4): 2.7262928
• Log P: 3.2618089
• Molar Refractivity: 98.1081 cm^3
• Polarizability: 38.068623 Å^3
• Polar Surface Area: 54.63 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: 3.07
• LOG S: -3.28
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4