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

• ChemBase ID: 685832
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)Cc1cc2ccc(cc2[nH]c1=O)Cl)CC
• InChI: InChI=1S/C18H24ClN3O/c1-3-22(4-2)16-7-8-21(12-16)11-14-9-13-5-6-15(19)10-17(13)20-18(14)23/h5-6,9-10,16H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: GLVDJOZMNPTJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92623484
• LogD (pH = 7.4): 0.11594202
• Log P: 2.7051752
• Molar Refractivity: 98.0255 cm^3
• Polarizability: 36.910378 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.63
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5