4-(1,2-oxazolidine-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 707416
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1OCCC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCCO1
• InChI: InChI=1S/C13H14N2O3/c16-12-8-10(13(17)15-6-3-7-18-15)9-4-1-2-5-11(9)14-12/h1-2,4-5,10H,3,6-8H2,(H,14,16)
• InChIKey: SNKCDNRBDRBRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-oxazolidine-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(1,2-oxazolidine-2-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(2-isoxazolidinylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4193106
• LogD (pH = 7.4): 0.41931042
• Log P: 0.4193106
• Molar Refractivity: 66.288 cm^3
• Polarizability: 24.890812 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.79
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1