N-[1-(4-ethoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 552657
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC(c2ccc(cc2)OCC)C)cc1
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-26-18-10-8-16(9-11-18)14(2)21-19(25)17-6-4-15(5-7-17)12-24-13-20-22-23-24/h4-11,13-14H,3,12H2,1-2H3,(H,21,25)
• InChIKey: JCWJJGLETUKVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4916859
• LogD (pH = 7.4): 2.491686
• Log P: 2.491686
• Molar Refractivity: 112.3655 cm^3
• Polarizability: 37.217255 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: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -4.22
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7