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

• ChemBase ID: 320885
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C22H21FN2O3/c1-27-20-10-5-16(12-21(20)28-2)14-25(15-17-4-3-11-24-13-17)22(26)18-6-8-19(23)9-7-18/h3-13H,14-15H2,1-2H3
• InChIKey: RQLQYRDTAUSILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.25762
• LogD (pH = 7.4): 3.3288622
• Log P: 3.3298714
• Molar Refractivity: 105.1409 cm^3
• Polarizability: 39.823765 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: -3.74
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5