3-(4-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)propanoic acid

• ChemBase ID: 486132
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: n1c(onc1COC)c1cnc(c2ccc(cc2)CCC(=O)O)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C18H17N3O4/c1-24-11-16-20-18(25-21-16)14-7-8-15(19-10-14)13-5-2-12(3-6-13)4-9-17(22)23/h2-3,5-8,10H,4,9,11H2,1H3,(H,22,23)
• InChIKey: YBUHKZVEBUHTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)propanoic acid
• IUPAC Traditional name: 3-(4-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)propanoic acid
• Synonyms: 3-(4-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2154536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6454115
• LogD (pH = 7.4): -0.07474474
• Log P: 2.7225564
• Molar Refractivity: 101.3694 cm^3
• Polarizability: 36.177956 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.14
• LOG S: -3.11
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 7