3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase ID: 489472
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H17N5O2/c1-9(2)8-21-12-6-4-5-11(7-12)14(20)15-10(3)13-16-18-19-17-13/h4-7,10H,1,8H2,2-3H3,(H,15,20)(H,16,17,18,19)
• InChIKey: OBQUNTVCBLNVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-tetrazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24700241
• LogD (pH = 7.4): -0.11744764
• Log P: 1.4866956
• Molar Refractivity: 80.6351 cm^3
• Polarizability: 29.333986 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -2.38
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6