N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-2-hydroxypyridine-3-carboxamide

• ChemBase ID: 661908
• Molecular Formular: C20H14N4O3
• Molecular Mass: 358.35016
• Monoisotopic Mass: 358.10659033
• SMILES: n1(C(=O)c2c(NC(=O)c3c(nccc3)O)cccc2)cnc2c1cccc2
• Canonical SMILES: O=C(c1cccnc1O)Nc1ccccc1C(=O)n1cnc2c1cccc2
• InChI: InChI=1S/C20H14N4O3/c25-18-14(7-5-11-21-18)19(26)23-15-8-2-1-6-13(15)20(27)24-12-22-16-9-3-4-10-17(16)24/h1-12H,(H,21,25)(H,23,26)
• InChIKey: VVELREMRTWINPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-2-hydroxypyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-2-hydroxypyridine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-2-hydroxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.75566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5984874
• LogD (pH = 7.4): 2.5967107
• Log P: 2.598592
• Molar Refractivity: 100.5803 cm^3
• Polarizability: 38.432514 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -4.87
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3