2-chloro-N-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase ID: 528938
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc2CN(Cc3n(ccn3)CC)CCc2cc1
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c1-2-27-12-10-24-21(27)15-26-11-9-16-7-8-18(13-17(16)14-26)25-22(28)19-5-3-4-6-20(19)23/h3-8,10,12-13H,2,9,11,14-15H2,1H3,(H,25,28)
• InChIKey: YGPDPRSTPGBCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[(1-ethylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• Synonyms: 2-chloro-N-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.988623
• LogD (pH = 7.4): 3.8617399
• Log P: 3.910114
• Molar Refractivity: 114.7883 cm^3
• Polarizability: 42.905537 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4