1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 658664
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-27-19-12-17-8-10-24(14-18(17)13-20(19)28-2)21(26)15-25-11-9-23-22(25)16-6-4-3-5-7-16/h3-7,9,11-13H,8,10,14-15H2,1-2H3
• InChIKey: PARLQRDRDMIQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: 6,7-dimethoxy-2-[(2-phenyl-1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1082773
• LogD (pH = 7.4): 2.6519501
• Log P: 2.670634
• Molar Refractivity: 117.5599 cm^3
• Polarizability: 41.71713 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.37
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5