3-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 500861
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-13-10-14(2)21-19(23)18(13)20(24)22-8-9-26-17(12-22)11-15-4-6-16(25-3)7-5-15/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: KODLWNMXVSFKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(4-methoxybenzyl)-4-morpholinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3866765
• LogD (pH = 7.4): 1.3865888
• Log P: 1.3866782
• Molar Refractivity: 100.4118 cm^3
• Polarizability: 37.96356 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -4.05
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3