N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 676663
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: C1(=O)NC(C(=O)NCCc2nc[nH]c2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O2/c20-14-12-4-2-1-3-10(12)7-13(19-14)15(21)17-6-5-11-8-16-9-18-11/h1-4,8-9,13H,5-7H2,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: DYUGCORJZOXTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087264
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6704886
• LogD (pH = 7.4): 0.066584565
• Log P: 0.118611455
• Molar Refractivity: 77.6361 cm^3
• Polarizability: 29.275438 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.96
• LOG S: -1.76
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4