methyl 2-[(1-benzyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase ID: 488990
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1n(cnc1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-28-22(27)18-8-7-17-9-10-24(21(26)20(17)11-18)14-19-12-23-15-25(19)13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3
• InChIKey: PFLVZPDDVXPVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-benzyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 2-[(3-benzylimidazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• Synonyms: methyl 2-[(1-benzyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5594418
• LogD (pH = 7.4): 2.995891
• Log P: 3.025536
• Molar Refractivity: 107.312 cm^3
• Polarizability: 39.965874 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.39
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 6