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

• ChemBase ID: 429029
• Molecular Formular: C19H18N4O5
• Molecular Mass: 382.37002
• Monoisotopic Mass: 382.1277197
• SMILES: c1(nc(on1)CN1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1)c1occc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H18N4O5/c24-18-11-22(10-17-20-19(21-28-17)15-2-1-7-25-15)5-6-23(18)9-13-3-4-14-16(8-13)27-12-26-14/h1-4,7-8H,5-6,9-12H2
• InChIKey: LXPLERQHSJMSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 8
• H Donor: 0
• Log P: 2.15
• LOG S: -3.83

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6972625
• LogD (pH = 7.4): 1.7451472
• Log P: 1.7457932
• Molar Refractivity: 108.4565 cm^3
• Polarizability: 37.78563 Å^3
• Polar Surface Area: 94.07 Å^2