3-methoxy-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 564521
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(noc(c1)C)C1N(C(=O)Cn2c(=O)c(ccc2)OC)CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-12-10-13(18-24-12)14-6-3-4-9-20(14)16(21)11-19-8-5-7-15(23-2)17(19)22/h5,7-8,10,14H,3-4,6,9,11H2,1-2H3
• InChIKey: VCRREJZUIQAADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 3-methoxy-1-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.194794
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6573069
• LogD (pH = 7.4): 0.657308
• Log P: 0.657308
• Molar Refractivity: 89.9302 cm^3
• Polarizability: 33.24923 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.58
• LOG S: -2.11
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4