2-methyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 675461
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c(noc2CCN(C(=O)c2c3nc([nH]c3ccc2)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-13-22-17-9-5-8-15(20(17)23-13)21(26)25-11-10-18-16(12-25)19(24-27-18)14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,22,23)
• InChIKey: FQRFOVBWIOHUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-4-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazole
• Synonyms: 5-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3398342
• LogD (pH = 7.4): 2.5306783
• Log P: 2.5338435
• Molar Refractivity: 102.3973 cm^3
• Polarizability: 40.58073 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2