4-methyl-3-[(1E)-pent-1-en-1-yl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 581975
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(=O)c(c(c2c([nH]1)cccc2)C)/C=C/CCC
• Canonical SMILES: CCC/C=C/c1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C15H17NO/c1-3-4-5-9-13-11(2)12-8-6-7-10-14(12)16-15(13)17/h5-10H,3-4H2,1-2H3,(H,16,17)/b9-5+
• InChIKey: FGZQFTUUMGPYMW-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(1E)-pent-1-en-1-yl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-methyl-3-[(1E)-pent-1-en-1-yl]-1H-quinolin-2-one
• Synonyms: 4-methyl-3-[(1E)-pent-1-en-1-yl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.34561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7084403
• LogD (pH = 7.4): 3.70844
• Log P: 3.7084405
• Molar Refractivity: 73.4389 cm^3
• Polarizability: 26.984987 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.05
• LOG S: -4.32
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3