6,7-dimethoxy-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 208715
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n1c(oc(c1)c1ccccc1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-24-18-10-16-8-9-23(13-17(16)11-19(18)25-2)14-21-22-12-20(26-21)15-6-4-3-5-7-15/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: RXUAFHUBLYEMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164264625
• PubChem CID: 1785101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9268909
• LogD (pH = 7.4): 2.8969991
• Log P: 2.945946
• Molar Refractivity: 100.4994 cm^3
• Polarizability: 39.985226 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds