2-(5-methyl-1,2-oxazol-3-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide

• ChemBase ID: 725639
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H21N3O3/c1-12-10-16(21-25-12)17-4-2-3-9-22(17)19(24)20-14-6-7-15-13(11-14)5-8-18(15)23/h6-7,10-11,17H,2-5,8-9H2,1H3,(H,20,24)
• InChIKey: XNIYFCSXGDWHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2-oxazol-3-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(5-methyl-1,2-oxazol-3-yl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperidine-1-carboxamide
• Synonyms: 2-(5-methylisoxazol-3-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.620446
• LogD (pH = 7.4): 2.6204453
• Log P: 2.6204472
• Molar Refractivity: 95.6282 cm^3
• Polarizability: 35.188362 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.48
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2