2,3-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}quinoxaline

• ChemBase ID: 567884
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-14-6-4-5-7-18(14)13-27-19-11-25(12-19)22(26)17-8-9-20-21(10-17)24-16(3)15(2)23-20/h4-10,19H,11-13H2,1-3H3
• InChIKey: LFSXQZVLXYKEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 2,3-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}quinoxaline
• Synonyms: 2,3-dimethyl-6-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9388967
• LogD (pH = 7.4): 2.9389713
• Log P: 2.9389722
• Molar Refractivity: 103.9037 cm^3
• Polarizability: 41.109882 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -3.98
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4