7-chloro-1-(2-phenoxyethyl)-3-({[1-(thiophen-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 374991
• Molecular Formular: C24H23ClN2O2S
• Molecular Mass: 438.96962
• Monoisotopic Mass: 438.11687667
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CNC(c1sccc1)C
• Canonical SMILES: Clc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNC(c1cccs1)C
• InChI: InChI=1S/C24H23ClN2O2S/c1-17(23-8-5-13-30-23)26-16-19-14-18-9-10-20(25)15-22(18)27(24(19)28)11-12-29-21-6-3-2-4-7-21/h2-10,13-15,17,26H,11-12,16H2,1H3
• InChIKey: JBSOGVSNEBBHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-(2-phenoxyethyl)-3-({[1-(thiophen-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-1-(2-phenoxyethyl)-3-({[1-(thiophen-2-yl)ethyl]amino}methyl)quinolin-2-one
• Synonyms: 7-chloro-1-(2-phenoxyethyl)-3-({[1-(2-thienyl)ethyl]amino}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7219179
• LogD (pH = 7.4): 4.456291
• Log P: 5.20371
• Molar Refractivity: 122.2373 cm^3
• Polarizability: 47.26094 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -5.77
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 8