N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 362675
• Molecular Formular: C31H31FN2O4
• Molecular Mass: 514.5872432
• Monoisotopic Mass: 514.2267857
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OCc2c(F)cccc2)c(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN(C(=O)CCc1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C31H31FN2O4/c1-36-28-10-6-4-7-25(28)12-14-31(35)34(20-23-15-17-33-18-16-23)21-24-11-13-29(37-2)30(19-24)38-22-26-8-3-5-9-27(26)32/h3-11,13,15-19H,12,14,20-22H2,1-2H3
• InChIKey: FENIPRUNJACBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: N-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-3-(2-methoxyphenyl)-N-(4-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -6.58

JChem

• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.211807
• LogD (pH = 7.4): 5.319788
• Log P: 5.3214073
• Molar Refractivity: 144.8691 cm^3
• Polarizability: 55.819286 Å^3
• Polar Surface Area: 60.89 Å^2