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

• ChemBase ID: 860543
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2CC(C2)N2CCOCC2)cc2c1OCO2
• InChI: InChI=1S/C16H22N2O4/c1-19-14-6-12(7-15-16(14)22-11-21-15)8-17-9-13(10-17)18-2-4-20-5-3-18/h6-7,13H,2-5,8-11H2,1H3
• InChIKey: UWYZNOXFHWEAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.30680716
• LogD (pH = 7.4): 0.95859104
• Log P: 1.068591
• Molar Refractivity: 81.6256 cm^3
• Polarizability: 32.34426 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.23
• LOG S: -0.62
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 4