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

• ChemBase ID: 865054
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n1c(noc1CN1C(CN(c2c(OC)cccc2)CC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O4/c1-15-12-26(17-5-3-4-6-18(17)27-2)10-9-25(15)13-21-23-22(24-30-21)16-7-8-19-20(11-16)29-14-28-19/h3-8,11,15H,9-10,12-14H2,1-2H3
• InChIKey: TUNSVOZUIHGCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9703958
• LogD (pH = 7.4): 3.92552
• Log P: 3.972458
• Molar Refractivity: 123.1524 cm^3
• Polarizability: 43.285618 Å^3
• Polar Surface Area: 73.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.96
• LOG S: -2.76
• Polar Surface Area: 73.09 Å^2
• Rotatable Bonds: 4