2-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 446164
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C(c2occc2)CCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C15H16N2O4/c1-20-14-9-16-10(8-12(14)18)15(19)17-6-2-4-11(17)13-5-3-7-21-13/h3,5,7-9,11H,2,4,6H2,1H3,(H,16,18)
• InChIKey: HZJRTXZNOCOZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.230644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65799767
• LogD (pH = 7.4): 0.6520135
• Log P: 0.65807503
• Molar Refractivity: 77.4706 cm^3
• Polarizability: 28.67592 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.05
• Polar Surface Area: 75.54 Å^2
• Rotatable Bonds: 3