3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 441759
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cc2ccccc2[nH]c1=O)OC
• InChI: InChI=1S/C22H22N2O4/c1-27-16-7-8-20(28-2)17(12-16)15-9-10-24(13-15)22(26)18-11-14-5-3-4-6-19(14)23-21(18)25/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: PTZFORSNKRLETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Log P: 2.4140267
• Molar Refractivity: 108.0031 cm^3
• Polarizability: 40.467316 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.7720175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4140265
• LogD (pH = 7.4): 2.4140248

供应商提供(Chembridge)

• Log P: 2.28
• LOG S: -3.91
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1