2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol

• ChemBase ID: 856688
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: N1(Cc2c(c(OC)ccc2)O)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C18H21NO4/c1-21-15-7-3-4-8-16(15)23-14-11-19(12-14)10-13-6-5-9-17(22-2)18(13)20/h3-9,14,20H,10-12H2,1-2H3
• InChIKey: SKHCEULFVMUBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol
• Synonyms: 2-methoxy-6-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.195849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5054734
• LogD (pH = 7.4): 2.7212203
• Log P: 2.8280265
• Molar Refractivity: 87.7614 cm^3
• Polarizability: 34.401398 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -2.93
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6