3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 692377
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)19-9-8-17(20(25)23(19)3)21(26)24-10-11-27-16(13-24)12-15-6-4-5-7-18(15)22/h4-9,14,16H,10-13H2,1-3H3
• InChIKey: OFGFNYIRPOCYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-6-isopropyl-1-methylpyridin-2-one
• Synonyms: 3-{[2-(2-chlorobenzyl)-4-morpholinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0162036
• LogD (pH = 7.4): 3.016204
• Log P: 3.016204
• Molar Refractivity: 108.3637 cm^3
• Polarizability: 40.997196 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -4.19
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4