1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylphenyl)ethan-1-one

• ChemBase ID: 314843
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c21-18-13-20(10-11-23-14-18)19(22)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18,21H,10-14H2
• InChIKey: XRTAACFKWQPTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylphenyl)ethanone
• Synonyms: 4-(biphenyl-4-ylacetyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0497935
• LogD (pH = 7.4): 2.0497935
• Log P: 2.0497935
• Molar Refractivity: 89.1544 cm^3
• Polarizability: 35.96628 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.39
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3