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

• ChemBase ID: 704223
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: C(=O)(CC(c1c(O)cccc1)c1cc(O)ccc1)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1O)CC(=O)N1CCOCC1
• InChI: InChI=1S/C19H21NO4/c21-15-5-3-4-14(12-15)17(16-6-1-2-7-18(16)22)13-19(23)20-8-10-24-11-9-20/h1-7,12,17,21-22H,8-11,13H2
• InChIKey: QJAWTEHBRHEWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.058349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.291045
• LogD (pH = 7.4): 2.2817369
• Log P: 2.2911642
• Molar Refractivity: 91.2621 cm^3
• Polarizability: 35.191784 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -3.27
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4