2-methyl-1-[2-(oxolan-3-yl)ethyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 712156
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CCC1COCC1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)CCC1COCC1
• InChI: InChI=1S/C16H19NO2/c1-12-10-16(18)14-4-2-3-5-15(14)17(12)8-6-13-7-9-19-11-13/h2-5,10,13H,6-9,11H2,1H3
• InChIKey: UIWFGUULPAIWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-(oxolan-3-yl)ethyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-methyl-1-[2-(oxolan-3-yl)ethyl]quinolin-4-one
• Synonyms: 2-methyl-1-[2-(tetrahydrofuran-3-yl)ethyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.084097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4074945
• LogD (pH = 7.4): 2.4096937
• Log P: 2.4097219
• Molar Refractivity: 78.3661 cm^3
• Polarizability: 28.923239 Å^3
• Polar Surface Area: 29.54 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: 1.89
• LOG S: -2.69
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3