6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one

• ChemBase ID: 762139
• Molecular Formular: C31H33FN4O5
• Molecular Mass: 560.6159232
• Monoisotopic Mass: 560.2434984
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C31H33FN4O5/c1-40-26-12-8-23(9-13-26)17-34-18-27(41-21-24-4-2-3-5-28(24)32)19-35(20-30(34)38)29(37)16-22-6-10-25(11-7-22)36-15-14-33-31(36)39/h2-13,27H,14-21H2,1H3,(H,33,39)
• InChIKey: NYFLPTMBAIYLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.465422
• LogD (pH = 7.4): 2.465422
• Log P: 2.465422
• Molar Refractivity: 150.9142 cm^3
• Polarizability: 57.80201 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -6.12
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 8