5,6-dimethoxy-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 842058
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1n(ccn1)C(C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)21-10-8-19-16(21)11-20-9-7-13-14(18(20)22)5-6-15(23-3)17(13)24-4/h5-10,12H,11H2,1-4H3
• InChIKey: PDRLTSLZQAZFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-[(1-isopropylimidazol-2-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• Synonyms: 2-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9602294
• LogD (pH = 7.4): 1.7784026
• Log P: 1.9087919
• Molar Refractivity: 92.2174 cm^3
• Polarizability: 34.684113 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: 2.66
• LOG S: -3.86
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5