7-ethoxy-4-(isoquinolin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 725577
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: C1(c2c(NC(=O)C1)cc(cc2)OCC)c1c2c(cncc2)ccc1
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1cccc2c1ccnc2
• InChI: InChI=1S/C20H18N2O2/c1-2-24-14-6-7-17-18(11-20(23)22-19(17)10-14)16-5-3-4-13-12-21-9-8-15(13)16/h3-10,12,18H,2,11H2,1H3,(H,22,23)
• InChIKey: AIXGJDSMOYLYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-4-(isoquinolin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-ethoxy-4-(isoquinolin-5-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-ethoxy-4-isoquinolin-5-yl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7859437
• LogD (pH = 7.4): 2.9065373
• Log P: 2.908383
• Molar Refractivity: 94.3346 cm^3
• Polarizability: 36.906136 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.2
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3