N-[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase ID: 744470
• Molecular Formular: C18H17ClN2O4
• Molecular Mass: 360.79158
• Monoisotopic Mass: 360.08768471
• SMILES: c12NC(=O)CC(c3cc(c(c(c3)OC)O)Cl)c1ccc(c2)NC(=O)C
• Canonical SMILES: COc1cc(cc(c1O)Cl)C1CC(=O)Nc2c1ccc(c2)NC(=O)C
• InChI: InChI=1S/C18H17ClN2O4/c1-9(22)20-11-3-4-12-13(8-17(23)21-15(12)7-11)10-5-14(19)18(24)16(6-10)25-2/h3-7,13,24H,8H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: NKCRMHHOSYQDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC Traditional name: N-[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• Synonyms: N-[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.485102
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3175147
• LogD (pH = 7.4): 2.2839236
• Log P: 2.3179603
• Molar Refractivity: 96.9414 cm^3
• Polarizability: 35.85555 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3