6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 5500
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: C1(CCCCC1)Oc1c(c(=O)[nH]c2c1cc(cc2)Cl)CCC
• Canonical SMILES: CCCc1c(=O)[nH]c2c(c1OC1CCCCC1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
• InChIKey: BNZHKKGOSYAQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-chloro-4-(cyclohexyloxy)-3-propyl-1H-quinolin-2-one
• Synonyms: 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE

Database IDs

• PubChem SID: 160968928; 99444338
• PubChem CID: 448724

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.644426
• LogD (pH = 7.4): 4.6444244
• Log P: 4.644426
• Molar Refractivity: 91.3008 cm^3
• Polarizability: 34.541615 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.18
• LOG S: -4.76
• Solubility (Water): 5.59e-03 g/l

DETAILS

DrugBank - DB07867

Drug information: experimental