5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-amine

• ChemBase ID: 324396
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCc2noc(c2)C)cc1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-9-16(23-25-13)12-21-17-8-7-15(11-20-17)19-22-18(24-26-19)10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,20,21)
• InChIKey: GVMZCJZDNWTYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-amine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methyl-3-isoxazolyl)methyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.507175
• LogD (pH = 7.4): 3.6154206
• Log P: 3.6170008
• Molar Refractivity: 110.1545 cm^3
• Polarizability: 36.49696 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.193474

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -5.47
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6