6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 313451
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C28H32N4O4/c33-26-19-32(28(34)25-9-5-4-8-24(25)27-29-12-13-30-27)18-23(36-20-22-6-2-1-3-7-22)17-31(26)16-21-10-14-35-15-11-21/h1-9,12-13,21,23H,10-11,14-20H2,(H,29,30)
• InChIKey: RHQMQMDPCYRLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7180033
• LogD (pH = 7.4): 2.2645311
• Log P: 2.2834578
• Molar Refractivity: 147.3372 cm^3
• Polarizability: 53.06998 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -4.79
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7