1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 866154
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(CC(c1c(O)cccc1)c1ccc(cc1)O)N1CCCCCCC1
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1O)CC(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H27NO3/c24-18-12-10-17(11-13-18)20(19-8-4-5-9-21(19)25)16-22(26)23-14-6-2-1-3-7-15-23/h4-5,8-13,20,24-25H,1-3,6-7,14-16H2
• InChIKey: BGQUVJXFDXWFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 2-[3-(1-azocanyl)-1-(4-hydroxyphenyl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.081777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.249055
• LogD (pH = 7.4): 4.2402344
• Log P: 4.2491684
• Molar Refractivity: 103.5316 cm^3
• Polarizability: 40.023827 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.63
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4