4-(3-hydroxy-4-methoxyphenyl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 572080
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c12NC(=O)CC(c1ccc(N1C(=O)CCC1)c2)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)Nc2c1ccc(c2)N1CCCC1=O
• InChI: InChI=1S/C20H20N2O4/c1-26-18-7-4-12(9-17(18)23)15-11-19(24)21-16-10-13(5-6-14(15)16)22-8-2-3-20(22)25/h4-7,9-10,15,23H,2-3,8,11H2,1H3,(H,21,24)
• InChIKey: ZAYVJNDDIFQFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-4-methoxyphenyl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(3-hydroxy-4-methoxyphenyl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(3-hydroxy-4-methoxyphenyl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8049666
• LogD (pH = 7.4): 1.8035437
• Log P: 1.8049847
• Molar Refractivity: 98.1478 cm^3
• Polarizability: 36.879223 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.47
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3