4-(2-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 701414
• Molecular Formular: C18H17ClFNO3
• Molecular Mass: 349.7838832
• Monoisotopic Mass: 349.08809931
• SMILES: C1(c2c(NC(=O)C1)cc(cc2)OCCOC)c1c(cc(cc1)F)Cl
• Canonical SMILES: COCCOc1ccc2c(c1)NC(=O)CC2c1ccc(cc1Cl)F
• InChI: InChI=1S/C18H17ClFNO3/c1-23-6-7-24-12-3-5-14-15(10-18(22)21-17(14)9-12)13-4-2-11(20)8-16(13)19/h2-5,8-9,15H,6-7,10H2,1H3,(H,21,22)
• InChIKey: OQLFNQORMGAYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(2-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(2-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4795418
• LogD (pH = 7.4): 3.4795413
• Log P: 3.4795418
• Molar Refractivity: 91.3574 cm^3
• Polarizability: 34.39134 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.77
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5