4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 692240
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(N2CCN(Cc3c4c(non4)ccc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H18N6O2/c1-23-14-5-6-17-16(18-14)22-9-7-21(8-10-22)11-12-3-2-4-13-15(12)20-24-19-13/h2-6H,7-11H2,1H3
• InChIKey: UQQYTJWILOQHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.47921205
• LogD (pH = 7.4): 1.9783773
• Log P: 2.194967
• Molar Refractivity: 90.6131 cm^3
• Polarizability: 34.445602 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.79
• LOG S: -2.96
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 4