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

• ChemBase ID: 794371
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(C(N(Cc2nc(no2)CC)CC)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: CCN(C(c1cc(C)ccc1OC)C(=O)O)Cc1onc(n1)CC
• InChI: InChI=1S/C17H23N3O4/c1-5-14-18-15(24-19-14)10-20(6-2)16(17(21)22)12-9-11(3)7-8-13(12)23-4/h7-9,16H,5-6,10H2,1-4H3,(H,21,22)
• InChIKey: UZXBBDGTMJRBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.1465993
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6478128
• LogD (pH = 7.4): 0.05945861
• Log P: 3.1337295
• Molar Refractivity: 90.4906 cm^3
• Polarizability: 34.199146 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: 2.42
• LOG S: -5.77
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8