methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 417624
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: n1c(noc1CN1C(C(=O)NCC1)CCO)c1ccc(C(=O)OC)cc1
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H20N4O5/c1-25-17(24)12-4-2-11(3-5-12)15-19-14(26-20-15)10-21-8-7-18-16(23)13(21)6-9-22/h2-5,13,22H,6-10H2,1H3,(H,18,23)
• InChIKey: ISIJWZBRQAZQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-(5-{[2-(2-hydroxyethyl)-3-oxo-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5740458
• LogD (pH = 7.4): 0.65187263
• Log P: 0.65296215
• Molar Refractivity: 103.7177 cm^3
• Polarizability: 35.733643 Å^3
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.89
• LOG S: -2.59
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 7