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

• ChemBase ID: 862659
• Molecular Formular: C24H23N5O2
• Molecular Mass: 413.47172
• Monoisotopic Mass: 413.185175
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2cc(OC)ccc2)cc(c1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H23N5O2/c1-17-6-8-19(9-7-17)20-13-21(15-22(14-20)29-16-26-27-28-29)24(30)25-11-10-18-4-3-5-23(12-18)31-2/h3-9,12-16H,10-11H2,1-2H3,(H,25,30)
• InChIKey: TVOBAESNGZYHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.101096
• LogD (pH = 7.4): 4.101096
• Log P: 4.101096
• Molar Refractivity: 122.9762 cm^3
• Polarizability: 47.010242 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: 4.79
• LOG S: -6.66
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6