6-ethoxy-3-({methyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 577140
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CC1CN(CC1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC1CCN(C1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-24-17-5-6-18-15(10-17)9-16(19(23)20-18)13-22(3)12-14-7-8-21(2)11-14/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,20,23)
• InChIKey: ZNQOMJHTNZMCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-({methyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-({methyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-({methyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6429563
• LogD (pH = 7.4): -1.0283209
• Log P: 1.7041998
• Molar Refractivity: 99.9189 cm^3
• Polarizability: 37.568848 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.54
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6