N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 623522
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-13-9-16(28-24-13)10-15-11-27-12-19(15)23-21(26)17-7-8-18(22-20(17)25)14-5-3-2-4-6-14/h2-9,15,19H,10-12H2,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
• InChIKey: YABCAEGXHZCBNS-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53765976
• LogD (pH = 7.4): 0.53692484
• Log P: 0.5376748
• Molar Refractivity: 105.3091 cm^3
• Polarizability: 39.188145 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.51
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 5