2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 463395
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: n1c(noc1CC)CN(C(C(=O)O)c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(c1ccc(cc1)OC(C)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O4/c1-5-15-18-14(19-24-15)10-20(4)16(17(21)22)12-6-8-13(9-7-12)23-11(2)3/h6-9,11,16H,5,10H2,1-4H3,(H,21,22)
• InChIKey: FNUJERJURIOKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: {[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}(4-isopropoxyphenyl)acetic acid
• Synonyms: [[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino](4-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0337195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6303276
• LogD (pH = 7.4): -0.041764252
• Log P: 2.351802
• Molar Refractivity: 89.8682 cm^3
• Polarizability: 34.273975 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.23
• LOG S: -5.61
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8