N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 453132
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1(C(C(=O)NCCOc2c3nc(ccc3ccc2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H22N4O2/c1-3-16(23-12-5-10-21-23)19(24)20-11-13-25-17-7-4-6-15-9-8-14(2)22-18(15)17/h4-10,12,16H,3,11,13H2,1-2H3,(H,20,24)
• InChIKey: MGGKWVMZXVVDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3161774
• LogD (pH = 7.4): 2.320133
• Log P: 2.3201838
• Molar Refractivity: 105.8478 cm^3
• Polarizability: 38.047413 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.38
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7