N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 791188
• Molecular Formular: C29H23F3N2O4
• Molecular Mass: 520.4991296
• Monoisotopic Mass: 520.16099189
• SMILES: C(=O)(N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H23F3N2O4/c30-29(31,32)25-10-2-1-9-24(25)28(35)34(17-22-7-3-4-13-33-22)16-20-6-5-8-23(14-20)36-18-21-11-12-26-27(15-21)38-19-37-26/h1-15H,16-19H2
• InChIKey: IEQWQRCPBZZHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.634208
• LogD (pH = 7.4): 5.6516404
• Log P: 5.651868
• Molar Refractivity: 134.2923 cm^3
• Polarizability: 50.700966 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.71
• LOG S: -6.86
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8