3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-2-carboxamide

• ChemBase ID: 316531
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C(=O)(c1ncccc1O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ncccc1O
• InChI: InChI=1S/C15H17N3O4/c1-9-5-11(22-18-9)6-10-7-21-8-12(10)17-15(20)14-13(19)3-2-4-16-14/h2-5,10,12,19H,6-8H2,1H3,(H,17,20)/t10-,12+/m1/s1
• InChIKey: WSZSZJCKYZNSKK-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-2-carboxamide
• Synonyms: 3-hydroxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5373683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7771704
• LogD (pH = 7.4): 0.55030787
• Log P: 0.78110653
• Molar Refractivity: 78.2726 cm^3
• Polarizability: 29.484499 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -2.25
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 4