2-(2H-1,3-benzodioxol-5-yl)-N-[4-(pyridin-3-yloxy)phenyl]acetamide

• ChemBase ID: 625676
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H16N2O4/c23-20(11-14-3-8-18-19(10-14)25-13-24-18)22-15-4-6-16(7-5-15)26-17-2-1-9-21-12-17/h1-10,12H,11,13H2,(H,22,23)
• InChIKey: ZUFRZWSBDOCERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[4-(pyridin-3-yloxy)phenyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[4-(pyridin-3-yloxy)phenyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[4-(3-pyridinyloxy)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9038067
• LogD (pH = 7.4): 2.9505067
• Log P: 2.9511442
• Molar Refractivity: 95.4937 cm^3
• Polarizability: 36.695415 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.19
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5