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

• ChemBase ID: 667657
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(noc1c1ccc(C(=O)OC)cc1)CN1CCN(CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H20N4O3/c1-19-7-9-20(10-8-19)11-14-17-15(23-18-14)12-3-5-13(6-4-12)16(21)22-2/h3-6H,7-11H2,1-2H3
• InChIKey: KSQUMNLWSCJQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.014008858
• LogD (pH = 7.4): 1.6833041
• Log P: 2.130154
• Molar Refractivity: 97.9045 cm^3
• Polarizability: 33.51922 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.02
• LOG S: -2.22
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5