8-chloro-2-{[4-(dimethylamino)azepan-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 726517
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c12[nH]c(cc(=O)c1cccc2Cl)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1cc(=O)c2c([nH]1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H24ClN3O/c1-21(2)14-5-4-9-22(10-8-14)12-13-11-17(23)15-6-3-7-16(19)18(15)20-13/h3,6-7,11,14H,4-5,8-10,12H2,1-2H3,(H,20,23)
• InChIKey: XOHBYYZSJKQQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[4-(dimethylamino)azepan-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-chloro-2-{[4-(dimethylamino)azepan-1-yl]methyl}-1H-quinolin-4-one
• Synonyms: 8-chloro-2-{[4-(dimethylamino)-1-azepanyl]methyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.912928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0694534
• LogD (pH = 7.4): 0.8534295
• Log P: 2.3905923
• Molar Refractivity: 99.0088 cm^3
• Polarizability: 36.83436 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -4.45