4-(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase ID: 859555
• Molecular Formular: C19H22N4O5
• Molecular Mass: 386.40178
• Monoisotopic Mass: 386.15901982
• SMILES: n1c(noc1CN1CCN(C(=O)C2OCCC2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O)C1CCCO1
• InChI: InChI=1S/C19H22N4O5/c24-18(15-2-1-11-27-15)23-9-7-22(8-10-23)12-16-20-17(21-28-16)13-3-5-14(6-4-13)19(25)26/h3-6,15H,1-2,7-12H2,(H,25,26)
• InChIKey: AGFHVJHBQWRVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6805022
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.69239485
• LogD (pH = 7.4): -2.045798
• Log P: -0.47434756
• Molar Refractivity: 111.2721 cm^3
• Polarizability: 38.506214 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.94
• LOG S: -3.67
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 5