1-[(4-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 571203
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: c1(c(ccc(c1)CN1CCN(Cc2ccc(F)cc2)CCC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2/c1-26-17-20-14-19(6-9-22(20)27-2)16-25-11-3-10-24(12-13-25)15-18-4-7-21(23)8-5-18/h4-9,14H,3,10-13,15-17H2,1-2H3
• InChIKey: ONXFHZJKKCDQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-[4-methoxy-3-(methoxymethyl)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31168056
• LogD (pH = 7.4): 2.0667741
• Log P: 3.4070024
• Molar Refractivity: 108.3755 cm^3
• Polarizability: 41.66728 Å^3
• Polar Surface Area: 24.94 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: 2.86
• LOG S: -3.35
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7