6-(benzyloxy)-1-cyclohexyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one

• ChemBase ID: 381292
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C28H34N4O4/c33-26-19-30(27(34)22-10-7-13-24(16-22)31-15-14-29-28(31)35)17-25(36-20-21-8-3-1-4-9-21)18-32(26)23-11-5-2-6-12-23/h1,3-4,7-10,13,16,23,25H,2,5-6,11-12,14-15,17-20H2,(H,29,35)
• InChIKey: SQMZFVMSJNJSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-[3-(2-oxo-1-imidazolidinyl)benzoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5750234
• LogD (pH = 7.4): 2.5750234
• Log P: 2.5750234
• Molar Refractivity: 136.5848 cm^3
• Polarizability: 52.431328 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -5.68
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6