1-{[4-methoxy-3-(4-methoxy-3-methylphenoxy)phenyl]methyl}pyrrolidine

• ChemBase ID: 721460
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(Oc2cc(c(cc2)OC)C)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(c(c1)C)OC)CN1CCCC1
• InChI: InChI=1S/C20H25NO3/c1-15-12-17(7-9-18(15)22-2)24-20-13-16(6-8-19(20)23-3)14-21-10-4-5-11-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3
• InChIKey: BVGGLNQJSGCUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(4-methoxy-3-methylphenoxy)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[4-methoxy-3-(4-methoxy-3-methylphenoxy)phenyl]methyl}pyrrolidine
• Synonyms: 1-[4-methoxy-3-(4-methoxy-3-methylphenoxy)benzyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1722544
• LogD (pH = 7.4): 2.9290407
• Log P: 4.018806
• Molar Refractivity: 96.3501 cm^3
• Polarizability: 37.464195 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -2.94
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6