2-(2,4-difluorophenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase ID: 695248
• Molecular Formular: C16H13F2N5O2
• Molecular Mass: 345.3035264
• Monoisotopic Mass: 345.10373112
• SMILES: n1(c(nnn1)CNC(=O)COc1c(cc(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H13F2N5O2/c17-11-6-7-14(13(18)8-11)25-10-16(24)19-9-15-20-21-22-23(15)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,24)
• InChIKey: RSXPFEONMQWFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.092829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8307581
• LogD (pH = 7.4): 1.8306811
• Log P: 1.830759
• Molar Refractivity: 86.632 cm^3
• Polarizability: 32.116024 Å^3
• Polar Surface Area: 81.93 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: 2.7
• LOG S: -4.02
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6