6-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 570997
• Molecular Formular: C17H17FN4O3
• Molecular Mass: 344.3402832
• Monoisotopic Mass: 344.12846864
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H17FN4O3/c1-9-4-12(25-22-9)5-10-7-24-8-15(10)21-17(23)16-19-13-3-2-11(18)6-14(13)20-16/h2-4,6,10,15H,5,7-8H2,1H3,(H,19,20)(H,21,23)/t10-,15+/m1/s1
• InChIKey: ZEXQZFXVUFSBFA-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3H-1,3-benzodiazole-2-carboxamide
• Synonyms: 6-fluoro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.426833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0723131
• LogD (pH = 7.4): 1.0389494
• Log P: 1.072999
• Molar Refractivity: 87.4247 cm^3
• Polarizability: 33.730892 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -2.79
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 4