3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 629119
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O)CC
• InChI: InChI=1S/C19H27N3O2/c1-4-22(5-2)16-8-9-21(13-16)12-15-10-14-11-17(24-3)6-7-18(14)20-19(15)23/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,20,23)
• InChIKey: OEVUYFPXSCZCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6844721
• LogD (pH = 7.4): -0.6450372
• Log P: 1.9434593
• Molar Refractivity: 99.6839 cm^3
• Polarizability: 37.569008 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: 2.49
• LOG S: -3.73
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6