6-[(3-fluorophenyl)methoxy]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 507003
• Molecular Formular: C26H29FN2O4
• Molecular Mass: 452.5178632
• Monoisotopic Mass: 452.21113564
• SMILES: N1(C(=O)CN(Cc2oc(cc2)CO)CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CC(OCc2cccc(c2)F)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C26H29FN2O4/c27-22-8-4-7-21(13-22)19-32-25-15-28(14-23-9-10-24(18-30)33-23)17-26(31)29(16-25)12-11-20-5-2-1-3-6-20/h1-10,13,25,30H,11-12,14-19H2
• InChIKey: LNRCJDAXAWGIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0750937
• LogD (pH = 7.4): 2.9317348
• Log P: 2.9675095
• Molar Refractivity: 124.3265 cm^3
• Polarizability: 47.767826 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -3.71
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 9