6-(benzyloxy)-1-cyclohexyl-4-(oxan-4-yl)-1,4-diazepan-2-one

• ChemBase ID: 731269
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)C1CCOCC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C23H34N2O3/c26-23-17-24(20-11-13-27-14-12-20)15-22(28-18-19-7-3-1-4-8-19)16-25(23)21-9-5-2-6-10-21/h1,3-4,7-8,20-22H,2,5-6,9-18H2
• InChIKey: PAGNFWVQYFGVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(oxan-4-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(oxan-4-yl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3819522
• LogD (pH = 7.4): 2.1068594
• Log P: 2.6347587
• Molar Refractivity: 110.5353 cm^3
• Polarizability: 43.563225 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -2.38
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5