N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline

• ChemBase ID: 333332
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: n1c([nH]nn1)Oc1ccc(NCC2(c3ccc(cc3)F)COCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C18H18FN5O2/c19-14-3-1-13(2-4-14)18(9-10-25-12-18)11-20-15-5-7-16(8-6-15)26-17-21-23-24-22-17/h1-8,20H,9-12H2,(H,21,22,23,24)
• InChIKey: SCGZJSOFKXDBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• Synonyms: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(1H-tetrazol-5-yloxy)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.54918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2902532
• LogD (pH = 7.4): 1.0673916
• Log P: 1.5906329
• Molar Refractivity: 97.4745 cm^3
• Polarizability: 35.266697 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.43
• LOG S: -3.87
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 6