1-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline

• ChemBase ID: 597062
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(Oc2c(cc(CN3CCCC3)cc2)OCC)nccc2c1cccc2
• Canonical SMILES: CCOc1cc(ccc1Oc1nccc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C22H24N2O2/c1-2-25-21-15-17(16-24-13-5-6-14-24)9-10-20(21)26-22-19-8-4-3-7-18(19)11-12-23-22/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3
• InChIKey: URGNJMCGFOVNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline
• IUPAC Traditional name: 1-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline
• Synonyms: 1-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5433747
• LogD (pH = 7.4): 3.3011613
• Log P: 4.3861256
• Molar Refractivity: 104.2011 cm^3
• Polarizability: 41.69359 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.15
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6