2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 425369
• Molecular Formular: C15H19FN6O2
• Molecular Mass: 334.3487632
• Monoisotopic Mass: 334.1553521
• SMILES: n1(c(nnn1)N)CC(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cn1nnnc1N)CC1CCCO1
• InChI: InChI=1S/C15H19FN6O2/c16-12-5-3-11(4-6-12)8-21(9-13-2-1-7-24-13)14(23)10-22-15(17)18-19-20-22/h3-6,13H,1-2,7-10H2,(H2,17,18,20)
• InChIKey: JIHSLSZJECTUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.2892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6121921
• LogD (pH = 7.4): 0.61219263
• Log P: 0.6121927
• Molar Refractivity: 98.4922 cm^3
• Polarizability: 31.820251 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -2.99
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 6