6-(benzyloxy)-1-cyclohexyl-4-(furan-3-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 410377
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)c2cocc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccoc1)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H28N2O4/c26-22-15-24(23(27)19-11-12-28-17-19)13-21(29-16-18-7-3-1-4-8-18)14-25(22)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20-21H,2,5-6,9-10,13-16H2
• InChIKey: DQWIBDYZKSFFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(furan-3-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(furan-3-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(3-furoyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402044
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8948867
• LogD (pH = 7.4): 2.894887
• Log P: 2.894887
• Molar Refractivity: 109.5149 cm^3
• Polarizability: 42.17506 Å^3
• Polar Surface Area: 62.99 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: 4.59
• LOG S: -3.03
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5