N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 536084
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(c2cc(c(cc2)OCC)F)C)cccc1
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C18H18FN5O2/c1-3-26-16-9-8-12(10-15(16)19)11(2)20-18(25)14-7-5-4-6-13(14)17-21-23-24-22-17/h4-11H,3H2,1-2H3,(H,20,25)(H,21,22,23,24)
• InChIKey: FUFGXHVFXKZJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6220306
• LogD (pH = 7.4): 1.2085532
• Log P: 2.811009
• Molar Refractivity: 107.8549 cm^3
• Polarizability: 35.827644 Å^3
• Polar Surface Area: 92.79 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: 2.61
• LOG S: -4.02
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6