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

• ChemBase ID: 571923
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(c(OC)ccc2)OCC)cccc1
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H19N5O3/c1-3-26-16-12(7-6-10-15(16)25-2)11-19-18(24)14-9-5-4-8-13(14)17-20-22-23-21-17/h4-10H,3,11H2,1-2H3,(H,19,24)(H,20,21,22,23)
• InChIKey: UWKXLIOWXHMOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134111
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9051332
• LogD (pH = 7.4): 0.49160677
• Log P: 2.094061
• Molar Refractivity: 109.6829 cm^3
• Polarizability: 36.82754 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.09
• LOG S: -3.56
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 7