3-[(4-ethylpiperazin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 635994
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C19H27N3O4/c1-5-21-6-8-22(9-7-21)12-13-10-14-15(20-19(13)23)11-16(24-2)18(26-4)17(14)25-3/h10-11H,5-9,12H2,1-4H3,(H,20,23)
• InChIKey: TYJMWMPDPHKFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethylpiperazin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(4-ethylpiperazin-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-[(4-ethylpiperazin-1-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7207853
• LogD (pH = 7.4): 0.03136392
• Log P: 1.151582
• Molar Refractivity: 103.3261 cm^3
• Polarizability: 38.930614 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -3.33
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 6