N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 518029
• Molecular Formular: C17H15ClFN5O
• Molecular Mass: 359.7853032
• Monoisotopic Mass: 359.09491603
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2c(F)cccc2Cl)CC)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1c1[nH]nnn1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN5O/c1-2-24(10-13-14(18)8-5-9-15(13)19)17(25)12-7-4-3-6-11(12)16-20-22-23-21-16/h3-9H,2,10H2,1H3,(H,20,21,22,23)
• InChIKey: JCUFOTDPVKXVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1331673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1903355
• LogD (pH = 7.4): 1.7773521
• Log P: 3.379826
• Molar Refractivity: 106.6744 cm^3
• Polarizability: 35.20594 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.38
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5