3-(2H-1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)-3-phenylpropan-1-one

• ChemBase ID: 456388
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C20H21NO4/c22-20(21-8-10-23-11-9-21)13-17(15-4-2-1-3-5-15)16-6-7-18-19(12-16)25-14-24-18/h1-7,12,17H,8-11,13-14H2
• InChIKey: MESYPZAHRGEAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)-3-phenylpropan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5215282
• LogD (pH = 7.4): 2.5215285
• Log P: 2.5215285
• Molar Refractivity: 93.0672 cm^3
• Polarizability: 36.446823 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.44
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4