5-(4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 542477
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(onc(c1)C)C1N(Cc2ccc(c3nn[nH]n3)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H18N6O/c1-11-9-15(23-19-11)14-3-2-8-22(14)10-12-4-6-13(7-5-12)16-17-20-21-18-16/h4-7,9,14H,2-3,8,10H2,1H3,(H,17,18,20,21)
• InChIKey: FAUUUNHTGCQEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9125237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.073281996
• LogD (pH = 7.4): 1.6332127
• Log P: 1.7841047
• Molar Refractivity: 99.6977 cm^3
• Polarizability: 32.999165 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -1.63
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4