N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 820716
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cccc2c1NCCC2)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)9-15-10-14(21-23-15)11-20-18(22)16-7-3-5-13-6-4-8-19-17(13)16/h3,5,7,10,12,19H,4,6,8-9,11H2,1-2H3,(H,20,22)
• InChIKey: HXMCQFCUPFMFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2774823
• LogD (pH = 7.4): 3.2789407
• Log P: 3.2789593
• Molar Refractivity: 92.4932 cm^3
• Polarizability: 33.727184 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -4.79
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5