6-(benzyloxy)-1-cyclohexyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 863039
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(Cc2ccccn2)CC(CN1C1CCCCC1)OCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24-18-26(15-21-11-7-8-14-25-21)16-23(29-19-20-9-3-1-4-10-20)17-27(24)22-12-5-2-6-13-22/h1,3-4,7-11,14,22-23H,2,5-6,12-13,15-19H2
• InChIKey: XOZMACVOLBIJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(2-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8246675
• LogD (pH = 7.4): 3.252455
• Log P: 3.261845
• Molar Refractivity: 113.9933 cm^3
• Polarizability: 44.933598 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -2.88
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6