N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 771407
• Molecular Formular: C15H16N4O5
• Molecular Mass: 332.31134
• Monoisotopic Mass: 332.11206963
• SMILES: n1c(onc1CNC(=O)C1OCCNC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CNCCO1)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O5/c20-14(12-6-16-3-4-21-12)17-7-13-18-15(24-19-13)9-1-2-10-11(5-9)23-8-22-10/h1-2,5,12,16H,3-4,6-8H2,(H,17,20)
• InChIKey: KYSMKUIWCJCTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8860655
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8271089
• LogD (pH = 7.4): -0.120881274
• Log P: 0.37645945
• Molar Refractivity: 91.9246 cm^3
• Polarizability: 32.036976 Å^3
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.67
• LOG S: -2.36
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 4