3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 380057
• Molecular Formular: C16H18N8O3
• Molecular Mass: 370.36592
• Monoisotopic Mass: 370.15018648
• SMILES: n1c(onc1CCNC(=O)Nc1c(n2nnnc2)cccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccccc1n1cnnn1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H18N8O3/c25-16(19-11-4-1-2-5-12(11)24-10-18-22-23-24)17-8-7-14-20-15(27-21-14)13-6-3-9-26-13/h1-2,4-5,10,13H,3,6-9H2,(H2,17,19,25)
• InChIKey: FEBNCELPZSOCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[2-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-N'-[2-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445736
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9693336
• LogD (pH = 7.4): 0.96932995
• Log P: 0.9693337
• Molar Refractivity: 99.0485 cm^3
• Polarizability: 35.674103 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.48
• LOG S: -2.8
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 6