2-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 363528
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1nc(oc1)C(C)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)17-19-14(10-22-17)9-20-8-13-6-4-3-5-12(13)7-15(20)16(18)21/h3-6,10-11,15H,7-9H2,1-2H3,(H2,18,21)
• InChIKey: NAXILTMAPUHBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8183678
• LogD (pH = 7.4): 1.9499865
• Log P: 1.9519513
• Molar Refractivity: 84.0043 cm^3
• Polarizability: 32.553787 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.06
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4