4-(2-ethoxyphenyl)isoquinoline

• ChemBase ID: 665026
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: c1(c2c(OCC)cccc2)c2c(cnc1)cccc2
• Canonical SMILES: CCOc1ccccc1c1cncc2c1cccc2
• InChI: InChI=1S/C17H15NO/c1-2-19-17-10-6-5-9-15(17)16-12-18-11-13-7-3-4-8-14(13)16/h3-12H,2H2,1H3
• InChIKey: VTNGDEHAYNVMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyphenyl)isoquinoline
• IUPAC Traditional name: 4-(2-ethoxyphenyl)isoquinoline
• Synonyms: 4-(2-ethoxyphenyl)isoquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.17
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.5224879
• LogD (pH = 7.4): 3.590454
• Log P: 3.5914123
• Molar Refractivity: 76.6993 cm^3
• Polarizability: 32.46715 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2