4-[2-(benzyloxy)ethyl]isoquinoline

• ChemBase ID: 699957
• Molecular Formular: C18H17NO
• Molecular Mass: 263.33368
• Monoisotopic Mass: 263.13101417
• SMILES: n1cc(c2c(c1)cccc2)CCOCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCCc1cncc2c1cccc2
• InChI: InChI=1S/C18H17NO/c1-2-6-15(7-3-1)14-20-11-10-17-13-19-12-16-8-4-5-9-18(16)17/h1-9,12-13H,10-11,14H2
• InChIKey: VQAJKEDDTDJMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzyloxy)ethyl]isoquinoline
• IUPAC Traditional name: 4-[2-(benzyloxy)ethyl]isoquinoline
• Synonyms: 4-[2-(benzyloxy)ethyl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.348592
• LogD (pH = 7.4): 3.6283164
• Log P: 3.6339612
• Molar Refractivity: 81.286 cm^3
• Polarizability: 32.780125 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.95
• LOG S: -4.49
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 5