2-benzyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholine

• ChemBase ID: 855386
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(OCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(CN2CCOC(C2)Cc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C20H23NO4/c1-22-18-10-16(11-19-20(18)25-14-24-19)12-21-7-8-23-17(13-21)9-15-5-3-2-4-6-15/h2-6,10-11,17H,7-9,12-14H2,1H3
• InChIKey: CPRZASAQWWNAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholine
• IUPAC Traditional name: 2-benzyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholine
• Synonyms: 2-benzyl-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2049942
• LogD (pH = 7.4): 3.1843975
• Log P: 3.2346058
• Molar Refractivity: 94.9431 cm^3
• Polarizability: 37.36204 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.53
• LOG S: -2.05
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4