methyl 4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butanoate

• ChemBase ID: 549771
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(noc1c1cnc(NCCCC(=O)OC)cc1)c1c(C)cccc1
• Canonical SMILES: COC(=O)CCCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-6-3-4-7-15(13)18-22-19(26-23-18)14-9-10-16(21-12-14)20-11-5-8-17(24)25-2/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,20,21)
• InChIKey: RWPMEGKCKPOHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6004157
• LogD (pH = 7.4): 3.7226725
• Log P: 3.7244897
• Molar Refractivity: 120.8865 cm^3
• Polarizability: 37.972572 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -5.49
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7