3-(furan-2-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]propanoic acid

• ChemBase ID: 352814
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: n1c(noc1CCC(=O)NC(C(=O)O)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccco1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O5/c22-15(19-14(18(23)24)11-13-7-4-10-25-13)8-9-16-20-17(21-26-16)12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2,(H,19,22)(H,23,24)
• InChIKey: WIGRKELVEXMVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]propanoic acid
• Synonyms: 3-(2-furyl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6236975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2780485
• LogD (pH = 7.4): -1.221069
• Log P: 2.1517906
• Molar Refractivity: 101.8369 cm^3
• Polarizability: 35.017235 Å^3
• Polar Surface Area: 118.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.31
• LOG S: -3.76
• Polar Surface Area: 118.46 Å^2
• Rotatable Bonds: 8