5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 459845
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c12c(noc2CCN(C(=O)C2CN(C(=O)C2)C(C)(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H24N4O4/c1-17(2,3)21-8-10(7-13(21)22)16(24)20-6-5-12-11(9-20)14(19-25-12)15(23)18-4/h10H,5-9H2,1-4H3,(H,18,23)
• InChIKey: SMVAYHYWVFAKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.071757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0025389
• LogD (pH = 7.4): -1.0025469
• Log P: -1.0025387
• Molar Refractivity: 91.6169 cm^3
• Polarizability: 34.17138 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.43
• LOG S: -1.83
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3