7-(1H-imidazol-1-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 505155
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c12c(=O)[nH]ccc2ccc(n2cncc2)c1
• Canonical SMILES: O=c1[nH]ccc2c1cc(cc2)n1cncc1
• InChI: InChI=1S/C12H9N3O/c16-12-11-7-10(15-6-5-13-8-15)2-1-9(11)3-4-14-12/h1-8H,(H,14,16)
• InChIKey: QNXFHBPNBOHWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-imidazol-1-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-(imidazol-1-yl)-2H-isoquinolin-1-one
• Synonyms: 7-(1H-imidazol-1-yl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61209244
• LogD (pH = 7.4): 1.054856
• Log P: 1.0873942
• Molar Refractivity: 71.3842 cm^3
• Polarizability: 23.027855 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.66
• LOG S: -1.31
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1