7-fluoro-2-[3-(1H-imidazol-1-yl)propyl]-4-methylquinoline

• ChemBase ID: 712987
• Molecular Formular: C16H16FN3
• Molecular Mass: 269.3167432
• Monoisotopic Mass: 269.13282575
• SMILES: c12nc(cc(c1ccc(c2)F)C)CCCn1cncc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)CCCn1cncc1
• InChI: InChI=1S/C16H16FN3/c1-12-9-14(3-2-7-20-8-6-18-11-20)19-16-10-13(17)4-5-15(12)16/h4-6,8-11H,2-3,7H2,1H3
• InChIKey: DDCNNTRORWQOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-[3-(1H-imidazol-1-yl)propyl]-4-methylquinoline
• IUPAC Traditional name: 7-fluoro-2-[3-(imidazol-1-yl)propyl]-4-methylquinoline
• Synonyms: 7-fluoro-2-[3-(1H-imidazol-1-yl)propyl]-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5299594
• LogD (pH = 7.4): 3.1526845
• Log P: 3.2238488
• Molar Refractivity: 76.6332 cm^3
• Polarizability: 30.128975 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.92
• LOG S: -3.66
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4