{4-[(4-phenylphenyl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 707211
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: N1(CC(COCC1)CO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H23NO2/c21-14-17-13-20(10-11-22-15-17)12-16-6-8-19(9-7-16)18-4-2-1-3-5-18/h1-9,17,21H,10-15H2
• InChIKey: DJQJQZCNWVUUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-phenylphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[(4-phenylphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• Synonyms: [4-(biphenyl-4-ylmethyl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20192708
• LogD (pH = 7.4): 1.541676
• Log P: 2.7070513
• Molar Refractivity: 89.6611 cm^3
• Polarizability: 36.341137 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -3.15
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4