7-chloro-4-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-3-carboxamide

• ChemBase ID: 654673
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(c(c2c(nc1)cc(cc2)Cl)O)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C17H17ClN4O2/c1-11-19-6-8-22(11)7-2-5-20-17(24)14-10-21-15-9-12(18)3-4-13(15)16(14)23/h3-4,6,8-10H,2,5,7H2,1H3,(H,20,24)(H,21,23)
• InChIKey: ISSYYNWAQOQWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-3-carboxamide
• IUPAC Traditional name: 7-chloro-4-hydroxy-N-[3-(2-methylimidazol-1-yl)propyl]quinoline-3-carboxamide
• Synonyms: 7-chloro-4-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.133787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2285904
• LogD (pH = 7.4): 1.8589888
• Log P: 2.2456477
• Molar Refractivity: 91.9867 cm^3
• Polarizability: 35.955597 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -4.72
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5