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

• ChemBase ID: 510773
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)c1ccccc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-16(14-25-12-11-17-7-5-6-10-19(17)15-25)23-22(26)20-13-21(27-24-20)18-8-3-2-4-9-18/h2-10,13,16H,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: CWEXSJHAXOQQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.85148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4945669
• LogD (pH = 7.4): 3.1629436
• Log P: 3.5647655
• Molar Refractivity: 106.4769 cm^3
• Polarizability: 41.487473 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: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.1
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5