2-(4-propanoylphenoxy)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide

• ChemBase ID: 728871
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1n[nH]c(n1)CCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H19N5O3/c1-2-13(21)11-5-7-12(8-6-11)23-10-15(22)16-9-3-4-14-17-19-20-18-14/h5-8H,2-4,9-10H2,1H3,(H,16,22)(H,17,18,19,20)
• InChIKey: MKTYDLCTHAHIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propanoylphenoxy)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-propanoylphenoxy)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• Synonyms: 2-(4-propionylphenoxy)-N-[3-(1H-tetrazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43821892
• LogD (pH = 7.4): -1.0454074
• Log P: 0.54757804
• Molar Refractivity: 86.009 cm^3
• Polarizability: 31.720148 Å^3
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -2.9
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 9