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

• ChemBase ID: 572647
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: n1c(noc1CCC(=O)NC1(C(=O)O)CCOCC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3O5/c21-13(19-17(16(22)23)8-10-24-11-9-17)6-7-14-18-15(20-25-14)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,19,21)(H,22,23)
• InChIKey: QBOZXAYVYFDGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]oxane-4-carboxylic acid
• Synonyms: 4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.98004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45923722
• LogD (pH = 7.4): -2.126258
• Log P: 1.0699755
• Molar Refractivity: 98.738 cm^3
• Polarizability: 34.056892 Å^3
• Polar Surface Area: 114.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.19
• LOG S: -2.73
• Polar Surface Area: 114.55 Å^2
• Rotatable Bonds: 6