N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 679738
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1nc(oc1CCC(=O)NCc1cc2c(OCO2)cc1)CCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c26-20(23-14-17-9-10-18-19(13-17)28-15-27-18)11-12-22-25-24-21(29-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,13H,4,7-8,11-12,14-15H2,(H,23,26)
• InChIKey: JAXRQYBDBWVEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5553665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5135949
• LogD (pH = 7.4): 2.5135949
• Log P: 2.5135949
• Molar Refractivity: 107.7806 cm^3
• Polarizability: 41.04894 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -4.83
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9