(2S)-2-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamido}-3-phenylpropanoic acid

• ChemBase ID: 370388
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c1(nc(on1)CCCC(=O)N[C@H](C(=O)O)Cc1ccccc1)c1occc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H19N3O5/c23-16(20-14(19(24)25)12-13-6-2-1-3-7-13)9-4-10-17-21-18(22-27-17)15-8-5-11-26-15/h1-3,5-8,11,14H,4,9-10,12H2,(H,20,23)(H,24,25)/t14-/m0/s1
• InChIKey: ACYZXXXDSDKMBW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamido}-3-phenylpropanoic acid
• Synonyms: (2S)-2-({4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}amino)-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.177438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4328581
• LogD (pH = 7.4): -0.2947714
• Log P: 2.773274
• Molar Refractivity: 106.3275 cm^3
• Polarizability: 36.867775 Å^3
• Polar Surface Area: 118.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.12
• LOG S: -3.71
• Polar Surface Area: 118.46 Å^2
• Rotatable Bonds: 9