2-(6-phenoxypyridin-3-yl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 552830
• Molecular Formular: C19H12N4O
• Molecular Mass: 312.32478
• Monoisotopic Mass: 312.10111102
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1cnc(Oc2ccccc2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H12N4O/c20-11-13-6-8-16-17(10-13)23-19(22-16)14-7-9-18(21-12-14)24-15-4-2-1-3-5-15/h1-10,12H,(H,22,23)
• InChIKey: SHKVSVQYZRTQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-phenoxypyridin-3-yl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(6-phenoxypyridin-3-yl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(6-phenoxypyridin-3-yl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9871435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9839778
• LogD (pH = 7.4): 4.0169053
• Log P: 4.0174427
• Molar Refractivity: 100.1891 cm^3
• Polarizability: 36.228527 Å^3
• Polar Surface Area: 74.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.13
• Polar Surface Area: 74.59 Å^2
• Rotatable Bonds: 3