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

• ChemBase ID: 783859
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CC(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)8-13-9-14(25-21-13)11-20-19(24)16-10-18(23)22(3)17-7-5-4-6-15(16)17/h4-7,9,12,16H,8,10-11H2,1-3H3,(H,20,24)
• InChIKey: ZPJGMRGIICDANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.239463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5926734
• LogD (pH = 7.4): 1.5926757
• Log P: 1.5926763
• Molar Refractivity: 94.5607 cm^3
• Polarizability: 35.926804 Å^3
• Polar Surface Area: 75.44 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: 1.62
• LOG S: -3.07
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5