4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)quinoline

• ChemBase ID: 420020
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C23H20N4O2/c1-15-13-22(29-26-15)21-7-4-12-27(21)23(28)18-14-20(16-8-10-24-11-9-16)25-19-6-3-2-5-17(18)19/h2-3,5-6,8-11,13-14,21H,4,7,12H2,1H3
• InChIKey: ZYWLQFGVMCNLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)quinoline
• IUPAC Traditional name: 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)quinoline
• Synonyms: 4-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2-(4-pyridinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8317156
• LogD (pH = 7.4): 2.850011
• Log P: 2.8502505
• Molar Refractivity: 109.1932 cm^3
• Polarizability: 43.825012 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -3.1
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3