{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 430553
• Molecular Formular: C22H21ClN4O
• Molecular Mass: 392.88134
• Monoisotopic Mass: 392.14038899
• SMILES: c1(nc2c(cc1CN(Cc1ncc[nH]1)C)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C22H21ClN4O/c1-27(14-21-24-9-10-25-21)13-16-11-15-7-8-17(23)12-19(15)26-22(16)18-5-3-4-6-20(18)28-2/h3-12H,13-14H2,1-2H3,(H,24,25)
• InChIKey: FOZPVCWDJKKVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: {[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7605302
• LogD (pH = 7.4): 4.052289
• Log P: 4.230916
• Molar Refractivity: 111.4486 cm^3
• Polarizability: 45.78417 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6