3-(3-hydroxyquinoxalin-2-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one

• ChemBase ID: 852155
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(CC1)c1cc(OC)ccc1)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N3O3/c1-27-15-6-4-5-14(13-15)19-11-12-24(19)20(25)10-9-18-21(26)23-17-8-3-2-7-16(17)22-18/h2-8,13,19H,9-12H2,1H3,(H,23,26)
• InChIKey: UIUZTAVUJUBYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• Synonyms: 3-{3-[2-(3-methoxyphenyl)-1-azetidinyl]-3-oxopropyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.701602
• LogD (pH = 7.4): 2.7015183
• Log P: 2.7016168
• Molar Refractivity: 100.4876 cm^3
• Polarizability: 40.298416 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.48
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5