methyl 4-(2-benzylmorpholin-4-yl)-4-oxobutanoate

• ChemBase ID: 664418
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)CCC(=O)OC)CC(OCC1)Cc1ccccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-20-16(19)8-7-15(18)17-9-10-21-14(12-17)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: BGTYLSGYSVTZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-benzylmorpholin-4-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(2-benzylmorpholin-4-yl)-4-oxobutanoate
• Synonyms: methyl 4-(2-benzyl-4-morpholinyl)-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2422215
• LogD (pH = 7.4): 1.2422216
• Log P: 1.2422216
• Molar Refractivity: 78.034 cm^3
• Polarizability: 30.696918 Å^3
• Polar Surface Area: 55.84 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: 2.08
• LOG S: -2.44
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5