N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 332052
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C22H21FN2O3/c1-27-20-8-7-17(13-21(20)28-2)15-25(14-16-9-11-24-12-10-16)22(26)18-5-3-4-6-19(18)23/h3-13H,14-15H2,1-2H3
• InChIKey: QZESBZARIZIPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-(3,4-dimethoxybenzyl)-2-fluoro-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2202742
• LogD (pH = 7.4): 3.328252
• Log P: 3.3298714
• Molar Refractivity: 105.1409 cm^3
• Polarizability: 39.825676 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.62
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5