2-[2-(benzyloxy)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase ID: 544527
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(C(=O)Cc2c(OCc3ccccc3)cccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c22-18-13-21(10-11-24-15-18)20(23)12-17-8-4-5-9-19(17)25-14-16-6-2-1-3-7-16/h1-9,18,22H,10-15H2
• InChIKey: SKIUAGQDUJHBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(benzyloxy)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• Synonyms: 4-{[2-(benzyloxy)phenyl]acetyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.96937
• LogD (pH = 7.4): 1.96937
• Log P: 1.9693701
• Molar Refractivity: 95.094 cm^3
• Polarizability: 37.11569 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.45
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5