6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 579142
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26N4O3/c1-4-5-16-8-17(26-22-16)10-21-19(24)15-6-7-18(20-9-15)23-11-13(2)25-14(3)12-23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,24)/t13-,14+
• InChIKey: XAVUTUHACPBFOY-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3523583
• LogD (pH = 7.4): 2.4314203
• Log P: 2.4325352
• Molar Refractivity: 100.2819 cm^3
• Polarizability: 37.309113 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -5.82
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4