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

• ChemBase ID: 5504
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: C1(CCCCC1)Oc1c(c(=O)[nH]c2c1cc(cc2)Cl)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
• InChIKey: OQCFORGSZJSAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444342; 160968932
• PubChem CID: 448729

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.486876
• LogD (pH = 7.4): 4.4868746
• Log P: 4.4868765
• Molar Refractivity: 91.2484 cm^3
• Polarizability: 34.541584 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.01
• LOG S: -4.66
• Solubility (Water): 6.93e-03 g/l

DETAILS

DrugBank - DB07871

Drug information: experimental