5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(1-methoxybutan-2-yl)pyridin-2-amine

• ChemBase ID: 425846
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC(COC)CC)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)c1onc(n1)Cc1ccccc1)CC
• InChI: InChI=1S/C19H22N4O2/c1-3-16(13-24-2)21-17-10-9-15(12-20-17)19-22-18(23-25-19)11-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,20,21)
• InChIKey: MLHSDLDPVWTEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.82652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7855709
• LogD (pH = 7.4): 3.895349
• Log P: 3.896955
• Molar Refractivity: 109.4587 cm^3
• Polarizability: 37.20933 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -4.63
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6