N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 322260
• Molecular Formular: C28H25FN2O3
• Molecular Mass: 456.5081032
• Monoisotopic Mass: 456.18492089
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C28H25FN2O3/c1-33-27-6-2-5-24(16-27)28(32)31(19-23-4-3-15-30-17-23)18-21-9-13-26(14-10-21)34-20-22-7-11-25(29)12-8-22/h2-17H,18-20H2,1H3
• InChIKey: KRTCIDVITZGKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-{4-[(4-fluorobenzyl)oxy]benzyl}-3-methoxy-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9820933
• LogD (pH = 7.4): 5.053335
• Log P: 5.0543447
• Molar Refractivity: 129.7535 cm^3
• Polarizability: 49.39913 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.49
• LOG S: -5.9
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8