1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 501189
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(C(=O)CCN2OCCC2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCN1CCCO1
• InChI: InChI=1S/C17H23ClN2O3/c18-16-5-2-1-4-14(16)12-15-13-19(9-11-22-15)17(21)6-8-20-7-3-10-23-20/h1-2,4-5,15H,3,6-13H2
• InChIKey: BRCGDQPGYOHHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: 2-(2-chlorobenzyl)-4-[3-(2-isoxazolidinyl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5053548
• LogD (pH = 7.4): 1.5055184
• Log P: 1.5055205
• Molar Refractivity: 89.1534 cm^3
• Polarizability: 35.138103 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -1.35
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5