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

• ChemBase ID: 740952
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(c2c(ccc(c2)C)C)C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C(NC(=O)c1ccccc1c1nnn[nH]1)C)C
• InChI: InChI=1S/C18H19N5O/c1-11-8-9-12(2)16(10-11)13(3)19-18(24)15-7-5-4-6-14(15)17-20-22-23-21-17/h4-10,13H,1-3H3,(H,19,24)(H,20,21,22,23)
• InChIKey: IGVBLNRKDYJDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1340256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3070347
• LogD (pH = 7.4): 1.8935573
• Log P: 3.4960132
• Molar Refractivity: 106.5091 cm^3
• Polarizability: 35.302277 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.18
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4