3-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 741116
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCCN1CCOCC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-4-7-18(15-19)20(17-5-2-1-3-6-17)16-21(25)23-9-10-24-11-13-26-14-12-24/h1-8,15,20H,9-14,16H2,(H,23,25)
• InChIKey: QUSHGVHDTPMPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(3-chlorophenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Log P: 3.297308
• Molar Refractivity: 105.2275 cm^3
• Polarizability: 41.051876 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.176418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.502219
• LogD (pH = 7.4): 3.2695272

供应商提供(Chembridge)

• Log P: 3.77
• LOG S: -3.87
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1