6-(benzyloxy)-1-cyclohexyl-4-(1H-imidazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 520968
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)c2nc[nH]c2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(c1nc[nH]c1)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-21-14-25(22(28)20-11-23-16-24-20)12-19(29-15-17-7-3-1-4-8-17)13-26(21)18-9-5-2-6-10-18/h1,3-4,7-8,11,16,18-19H,2,5-6,9-10,12-15H2,(H,23,24)
• InChIKey: JZOBMTFPBWSWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(1H-imidazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(1H-imidazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(1H-imidazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.015267
• LogD (pH = 7.4): 2.0217898
• Log P: 2.0220215
• Molar Refractivity: 109.5843 cm^3
• Polarizability: 42.132076 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -3.22
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5