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

• ChemBase ID: 851869
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(NCC(=O)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H24N4O4/c1-4-22(11-15-20-16(26-21-15)8-12(2)3)18(25)13-6-5-7-14(9-13)19-10-17(23)24/h5-7,9,12,19H,4,8,10-11H2,1-3H3,(H,23,24)
• InChIKey: FYWKWOAWTKGIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• Synonyms: {[3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2038813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30847907
• LogD (pH = 7.4): -1.122732
• Log P: 1.4112475
• Molar Refractivity: 98.9134 cm^3
• Polarizability: 36.088608 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.46
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 9