5-(propan-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 609615
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-13(2)17-12-15(20-23-17)18(22)19-9-11-21-10-5-7-14-6-3-4-8-16(14)21/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3,(H,19,22)
• InChIKey: YGTJXOWLDRAAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.386566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.232452
• LogD (pH = 7.4): 3.278611
• Log P: 3.2792363
• Molar Refractivity: 91.6766 cm^3
• Polarizability: 33.740307 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.65
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5