N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 842470
• Molecular Formular: C28H23FN2O4
• Molecular Mass: 470.4916232
• Monoisotopic Mass: 470.16418545
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C28H23FN2O4/c29-24-8-3-21(4-9-24)18-33-25-10-5-20(6-11-25)16-31(17-22-2-1-13-30-15-22)28(32)23-7-12-26-27(14-23)35-19-34-26/h1-15H,16-19H2
• InChIKey: JPVATSZZLTZMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{4-[(4-fluorobenzyl)oxy]benzyl}-N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.762998
• LogD (pH = 7.4): 4.83424
• Log P: 4.8352494
• Molar Refractivity: 129.0572 cm^3
• Polarizability: 49.355377 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -5.38
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8