N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 676775
• Molecular Formular: C16H13F2N5O2
• Molecular Mass: 345.3035264
• Monoisotopic Mass: 345.10373112
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(c(ccc2F)OC)F)cccc1
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccccc1c1[nH]nnn1)F
• InChI: InChI=1S/C16H13F2N5O2/c1-25-13-7-6-12(17)11(14(13)18)8-19-16(24)10-5-3-2-4-9(10)15-20-22-23-21-15/h2-7H,8H2,1H3,(H,19,24)(H,20,21,22,23)
• InChIKey: YJMLESKXNIZSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2,6-difluoro-3-methoxybenzyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9913992
• LogD (pH = 7.4): 0.57787365
• Log P: 2.180328
• Molar Refractivity: 98.9039 cm^3
• Polarizability: 31.91996 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.34
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5