N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 664247
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-24(13-16-12-19(23-27-16)14-7-3-2-4-8-14)21(26)17-11-15-9-5-6-10-18(15)22-20(17)25/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,22,25)
• InChIKey: JWEPDYKPBKWCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-methyl-2-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.235407
• LogD (pH = 7.4): 2.2353039
• Log P: 2.235409
• Molar Refractivity: 103.8554 cm^3
• Polarizability: 39.833107 Å^3
• Polar Surface Area: 75.44 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: 1.19
• LOG S: -2.87
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4