1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 704800
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: n1(c(=O)ccc2c1cccc2)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C16H18N2O2/c19-15(17-10-3-4-11-17)9-12-18-14-6-2-1-5-13(14)7-8-16(18)20/h1-2,5-8H,3-4,9-12H2
• InChIKey: SHIITGAKOSYDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]quinolin-2-one
• Synonyms: 1-(3-oxo-3-pyrrolidin-1-ylpropyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2224114
• LogD (pH = 7.4): 1.2224114
• Log P: 1.2224114
• Molar Refractivity: 78.3357 cm^3
• Polarizability: 29.519403 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.81
• LOG S: -2.72
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3