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

• ChemBase ID: 677330
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C(=O)(c1c(nccc1)OCC)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCOc1ncccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-3-23-17-14(5-4-6-18-17)16(21)19-15-10-22-9-12(15)8-13-7-11(2)20-24-13/h4-7,12,15H,3,8-10H2,1-2H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: DRWHUAKETVRAGS-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8423497
• LogD (pH = 7.4): 0.84241426
• Log P: 0.84241575
• Molar Refractivity: 88.189 cm^3
• Polarizability: 33.20723 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.67
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6