1-(5-acetyl-2-ethoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea

• ChemBase ID: 350539
• Molecular Formular: C13H16N6O3
• Molecular Mass: 304.30454
• Monoisotopic Mass: 304.1283884
• SMILES: n1nc([nH]n1)CNC(=O)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCc1nnn[nH]1)C(=O)C
• InChI: InChI=1S/C13H16N6O3/c1-3-22-11-5-4-9(8(2)20)6-10(11)15-13(21)14-7-12-16-18-19-17-12/h4-6H,3,7H2,1-2H3,(H2,14,15,21)(H,16,17,18,19)
• InChIKey: FIHJJLXNRLJYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-(1H-tetrazol-5-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1122646
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2905542
• LogD (pH = 7.4): -1.6916205
• Log P: -0.08869968
• Molar Refractivity: 82.3092 cm^3
• Polarizability: 29.211855 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.51
• LOG S: -1.85
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 6