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

• ChemBase ID: 703973
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: n1c(onc1CNC(=O)CC1NCCOC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC1COCCN1)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N4O5/c21-15(6-11-8-22-4-3-17-11)18-7-14-19-16(25-20-14)10-1-2-12-13(5-10)24-9-23-12/h1-2,5,11,17H,3-4,6-9H2,(H,18,21)
• InChIKey: FXUXSLSIBHPLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59937
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.848087
• LogD (pH = 7.4): -0.119305
• Log P: 0.4532385
• Molar Refractivity: 96.5489 cm^3
• Polarizability: 33.863804 Å^3
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.86
• LOG S: -2.3
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 5