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

• ChemBase ID: 678261
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(noc1c1cnc(NCCC(=O)OC)cc1)c1c(C)cccc1
• Canonical SMILES: COC(=O)CCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H18N4O3/c1-12-5-3-4-6-14(12)17-21-18(25-22-17)13-7-8-15(20-11-13)19-10-9-16(23)24-2/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: KHZPVXIWPNPMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.36503
• LogD (pH = 7.4): 3.4490018
• Log P: 3.45019
• Molar Refractivity: 116.1315 cm^3
• Polarizability: 36.131233 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -4.91
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6