N-(2-fluoroethyl)-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase ID: 332605
• Molecular Formular: C16H21FN6O2
• Molecular Mass: 348.3753432
• Monoisotopic Mass: 348.17100216
• SMILES: c1(n(nnn1)CC(=O)NCCF)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: FCCNC(=O)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H21FN6O2/c17-6-7-18-14(24)12-23-16(19-20-21-23)15(13-4-2-1-3-5-13)22-8-10-25-11-9-22/h1-5,15H,6-12H2,(H,18,24)
• InChIKey: HWOSASUTBGCXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-fluoroethyl)-2-{5-[morpholin-4-yl(phenyl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-(2-fluoroethyl)-2-{5-[4-morpholinyl(phenyl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.194307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1612225
• LogD (pH = 7.4): 0.18065685
• Log P: 0.1809104
• Molar Refractivity: 102.2404 cm^3
• Polarizability: 34.039974 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -3.23
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7