2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-3-methylbutan-1-ol

• ChemBase ID: 515580
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(C(C)C)CO)cc1
• Canonical SMILES: OCC(C(C)C)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13(2)16(12-24)21-17-9-8-15(11-20-17)19-22-18(23-25-19)10-14-6-4-3-5-7-14/h3-9,11,13,16,24H,10,12H2,1-2H3,(H,20,21)
• InChIKey: PYWOSLCTBPKJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-3-methylbutan-1-ol
• IUPAC Traditional name: 2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-3-methylbutan-1-ol
• Synonyms: 2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5941706
• LogD (pH = 7.4): 3.70338
• Log P: 3.7049763
• Molar Refractivity: 109.1791 cm^3
• Polarizability: 37.136616 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6