N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 466054
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N[C@@H]1[C@@H](O)COC1
• Canonical SMILES: O[C@H]1COC[C@@H]1NC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H13N3O3/c16-10-6-18-5-9(10)15-12(17)11-13-7-3-1-2-4-8(7)14-11/h1-4,9-10,16H,5-6H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1
• InChIKey: XOBQPSHKIUEGJR-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816569
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07807165
• LogD (pH = 7.4): -0.09200238
• Log P: -0.07770307
• Molar Refractivity: 63.128 cm^3
• Polarizability: 25.455366 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.1
• LOG S: -2.4
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2