3-({[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 585890
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-4-22-11-13(7-18(22)23)10-21(2)12-15-8-14-5-6-16(25-3)9-17(14)20-19(15)24/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,20,24)
• InChIKey: MCIPEWCWCIROOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4520888
• LogD (pH = 7.4): -0.86193126
• Log P: 0.75229967
• Molar Refractivity: 99.5444 cm^3
• Polarizability: 37.25077 Å^3
• Polar Surface Area: 61.88 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: 1.69
• LOG S: -3.15
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6