3-{[methyl(quinolin-4-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 520034
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H19N3O/c1-24(13-16-10-11-22-20-9-5-3-7-18(16)20)14-17-12-15-6-2-4-8-19(15)23-21(17)25/h2-12H,13-14H2,1H3,(H,23,25)
• InChIKey: LNIXQSTXSIEQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(quinolin-4-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[methyl(quinolin-4-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[methyl(quinolin-4-ylmethyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3819441
• LogD (pH = 7.4): 2.1242416
• Log P: 3.302796
• Molar Refractivity: 101.6717 cm^3
• Polarizability: 39.486164 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.57
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4