3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 556191
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(c2nccs2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C15H17N3O3S/c1-21-12-5-3-7-17(15(12)20)10-13(19)18-8-2-4-11(18)14-16-6-9-22-14/h3,5-7,9,11H,2,4,8,10H2,1H3
• InChIKey: ZVXALQLPZBQNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyridin-2-one
• Synonyms: 3-methoxy-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.187103
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29895493
• LogD (pH = 7.4): 0.29911786
• Log P: 0.29911995
• Molar Refractivity: 83.7951 cm^3
• Polarizability: 31.44888 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: -2.13
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4