1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline

• ChemBase ID: 108438
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: CCOc1ccc(Cc2nccc3c2cc(OCC)c(OCC)c3)cc1OCC
• Canonical SMILES: CCOc1ccc(cc1OCC)Cc1nccc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
• InChIKey: ZOWYFYXTIWQBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
• IUPAC Traditional name: ethaverine
• Synonyms: ETHAVERINE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106186
• PubChem CID: 3280

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.929169
• LogD (pH = 7.4): 4.4906893
• Log P: 4.507307
• Molar Refractivity: 114.5119 cm^3
• Polarizability: 45.74503 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true