N'-(2-ethoxyphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide

• ChemBase ID: 425380
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: c1(nnn[nH]1)C(NC(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H18N6O3/c1-3-23-11-7-5-4-6-10(11)16-13(22)8-12(21)15-9(2)14-17-19-20-18-14/h4-7,9H,3,8H2,1-2H3,(H,15,21)(H,16,22)(H,17,18,19,20)
• InChIKey: AOLKUJNITJECTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[1-(1H-tetrazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046308
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.89830536
• LogD (pH = 7.4): -1.2628982
• Log P: 0.3412484
• Molar Refractivity: 85.8899 cm^3
• Polarizability: 31.058964 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.83
• LOG S: -2.12
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 7