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

• ChemBase ID: 687645
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CCOc2ccc(cc2)CC)C)cccc1
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-14-8-10-15(11-9-14)26-13-12-24(2)19(25)17-7-5-4-6-16(17)18-20-22-23-21-18/h4-11H,3,12-13H2,1-2H3,(H,20,21,22,23)
• InChIKey: SUONDOIVMJCVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1333556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9644597
• LogD (pH = 7.4): 1.551368
• Log P: 3.153838
• Molar Refractivity: 112.4864 cm^3
• Polarizability: 37.902298 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.11
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7