N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 620532
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1c(onc1CCNC(=O)c1cc2c(OCO2)cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17N3O5/c20-15(10-3-4-11-13(8-10)23-9-22-11)17-6-5-14-18-16(24-19-14)12-2-1-7-21-12/h3-4,8,12H,1-2,5-7,9H2,(H,17,20)
• InChIKey: XUACHFVGKLCZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.409217
• LogD (pH = 7.4): 1.4092171
• Log P: 1.4092171
• Molar Refractivity: 83.4192 cm^3
• Polarizability: 31.481112 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.19
• LOG S: -2.76
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 5