3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 334779
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O5/c1-10-6-11(2)18-16(22)15(10)17(23)21-4-5-25-12(8-21)7-14-19-13(9-24-3)20-26-14/h6,12H,4-5,7-9H2,1-3H3,(H,18,22)
• InChIKey: RPMFUGAUNIRRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-[(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03391
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23708698
• LogD (pH = 7.4): -0.23717754
• Log P: -0.23708533
• Molar Refractivity: 94.9139 cm^3
• Polarizability: 35.058964 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.25
• LOG S: -2.08
• Polar Surface Area: 110.55 Å^2
• Rotatable Bonds: 5