4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 843065
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(CC(O)COCC1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C17H25NO3/c19-15-12-18(9-10-20-13-15)11-14-5-7-17(8-6-14)21-16-3-1-2-4-16/h5-8,15-16,19H,1-4,9-13H2
• InChIKey: GYYIGGYGLGIOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-oxazepan-6-ol
• Synonyms: 4-[4-(cyclopentyloxy)benzyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07955648
• LogD (pH = 7.4): 1.7854626
• Log P: 2.262838
• Molar Refractivity: 82.5141 cm^3
• Polarizability: 32.636696 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -2.86
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4