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

• ChemBase ID: 478463
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c22-10-4-9-18-15-8-7-14(12-19-15)17-20-16(21-23-17)11-13-5-2-1-3-6-13/h1-3,5-8,12,22H,4,9-11H2,(H,18,19)
• InChIKey: UBMZIYTTYSUHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.24
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.19

JChem

• Molar Refractivity: 100.6301 cm^3
• Polarizability: 33.454792 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.368887
• LogD (pH = 7.4): 2.4916024
• Log P: 2.4934278