6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 502772
• Molecular Formular: C25H25FN2O5
• Molecular Mass: 452.4748032
• Monoisotopic Mass: 452.17475013
• SMILES: N1(C(=O)c2occc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccco1
• InChI: InChI=1S/C25H25FN2O5/c1-31-20-10-8-18(9-11-20)13-27-14-21(33-17-19-5-2-3-6-22(19)26)15-28(16-24(27)29)25(30)23-7-4-12-32-23/h2-12,21H,13-17H2,1H3
• InChIKey: DQLUFIPMYKPKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-4-(2-furoyl)-1-(4-methoxybenzyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.385878
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7251213
• LogD (pH = 7.4): 2.7251213
• Log P: 2.7251213
• Molar Refractivity: 119.6704 cm^3
• Polarizability: 45.512848 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.22
• LOG S: -3.94
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6