4-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 521187
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)c1cc(c2oncc2)c(cc1)O
• Canonical SMILES: Oc1ccc(cc1c1ccno1)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C18H15N3O2/c1-11-7-15-16(8-12(11)2)21(10-19-15)13-3-4-17(22)14(9-13)18-5-6-20-23-18/h3-10,22H,1-2H3
• InChIKey: YTSHZJMCUVUDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-(5,6-dimethyl-1,3-benzodiazol-1-yl)-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 4-(5,6-dimethyl-1H-benzimidazol-1-yl)-2-isoxazol-5-ylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3545518
• LogD (pH = 7.4): 3.7817082
• Log P: 3.7961879
• Molar Refractivity: 98.4811 cm^3
• Polarizability: 36.043472 Å^3
• Polar Surface Area: 64.08 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: 3.68
• LOG S: -3.99
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 2