3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 227568
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(=O)CCc2cc3c(OCC3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H25NO4/c1-25-20-12-16-7-9-23(14-18(16)13-21(20)26-2)22(24)6-4-15-3-5-19-17(11-15)8-10-27-19/h3,5,11-13H,4,6-10,14H2,1-2H3
• InChIKey: SOISBULZSMXAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Database IDs

• PubChem SID: 164283478
• PubChem CID: 71754696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0272083
• LogD (pH = 7.4): 3.0272086
• Log P: 3.0272086
• Molar Refractivity: 104.2036 cm^3
• Polarizability: 40.032063 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds