1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase ID: 388338
• Molecular Formular: C19H18N4O5
• Molecular Mass: 382.37002
• Monoisotopic Mass: 382.1277197
• SMILES: n1c(noc1CN1CCN(C(=O)c2occc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O5/c24-19(15-2-1-9-25-15)23-7-5-22(6-8-23)11-17-20-18(21-28-17)13-3-4-14-16(10-13)27-12-26-14/h1-4,9-10H,5-8,11-12H2
• InChIKey: NGOBDVXKIPDENP-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-(furan-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(furan-2-carbonyl)piperazine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-furoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7350972
• LogD (pH = 7.4): 1.8582661
• Log P: 1.8600857
• Molar Refractivity: 109.1045 cm^3
• Polarizability: 37.568047 Å^3
• Polar Surface Area: 94.07 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: 1.34
• LOG S: -1.1
• Polar Surface Area: 94.07 Å^2
• Rotatable Bonds: 4