6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-propyl-1,4-diazepan-2-one

• ChemBase ID: 771004
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)CCC)CC1CCOCC1
• Canonical SMILES: CCCN1CC(OCc2ccccc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-2-10-22-14-20(26-17-19-6-4-3-5-7-19)15-23(21(24)16-22)13-18-8-11-25-12-9-18/h3-7,18,20H,2,8-17H2,1H3
• InChIKey: ZCZJYKKPAJYRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23338868
• LogD (pH = 7.4): 1.8492534
• Log P: 2.1754193
• Molar Refractivity: 103.6117 cm^3
• Polarizability: 40.608418 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -0.9
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5