5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-phenylpyrimidine

• ChemBase ID: 562866
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cnc(nc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-25-18-8-5-9-19(10-18)26-20-14-24(15-20)13-16-11-22-21(23-12-16)17-6-3-2-4-7-17/h2-12,20H,13-15H2,1H3
• InChIKey: LYXMMBQWLSEJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-phenylpyrimidine
• IUPAC Traditional name: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-phenylpyrimidine
• Synonyms: 5-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9754725
• LogD (pH = 7.4): 3.6015253
• Log P: 3.6197872
• Molar Refractivity: 111.3927 cm^3
• Polarizability: 39.781418 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.29
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6