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

• ChemBase ID: 671846
• Molecular Formular: C23H20ClN5O2
• Molecular Mass: 433.8902
• Monoisotopic Mass: 433.13055259
• SMILES: n1(nnnc1)c1cc(cc(C(=O)NCCc2ccc(Cl)cc2)c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(cc(c1)n1cnnn1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H20ClN5O2/c1-31-22-5-3-2-4-21(22)17-12-18(14-20(13-17)29-15-26-27-28-29)23(30)25-11-10-16-6-8-19(24)9-7-16/h2-9,12-15H,10-11H2,1H3,(H,25,30)
• InChIKey: LOMNTYQVQUNMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-2'-methoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1917195
• LogD (pH = 7.4): 4.1917195
• Log P: 4.1917195
• Molar Refractivity: 122.7398 cm^3
• Polarizability: 47.091656 Å^3
• Polar Surface Area: 81.93 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: 4.46
• LOG S: -7.1
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6