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

• ChemBase ID: 515888
• Molecular Formular: C28H23FN2O4
• Molecular Mass: 470.4916232
• Monoisotopic Mass: 470.16418545
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1ncccc1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C28H23FN2O4/c29-23-5-3-4-21(14-23)18-33-25-10-7-20(8-11-25)16-31(17-24-6-1-2-13-30-24)28(32)22-9-12-26-27(15-22)35-19-34-26/h1-15H,16-19H2
• InChIKey: YHIXUMVDOHUNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8990617
• LogD (pH = 7.4): 4.916494
• Log P: 4.9167213
• Molar Refractivity: 128.535 cm^3
• Polarizability: 49.356186 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: -5.82
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8