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

• ChemBase ID: 683587
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCCCOCC)CCOc1ccccc1
• Canonical SMILES: CCOCCCNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-2-28-13-6-11-25-17-19-15-18-9-10-20(24)16-22(18)26(23(19)27)12-14-29-21-7-4-3-5-8-21/h3-5,7-10,15-16,25H,2,6,11-14,17H2,1H3
• InChIKey: YKMDYJJDAPSQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47311592
• LogD (pH = 7.4): 1.9312869
• Log P: 3.5195727
• Molar Refractivity: 116.9735 cm^3
• Polarizability: 45.234684 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -4.79
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 9