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

• ChemBase ID: 755022
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1n[nH]c(n1)CCCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H19N5O2/c1-11(2)10-22-13-6-3-5-12(9-13)15(21)16-8-4-7-14-17-19-20-18-14/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,16,21)(H,17,18,19,20)
• InChIKey: IERJJQBDWGCDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45780835
• LogD (pH = 7.4): -0.1493801
• Log P: 1.4436053
• Molar Refractivity: 85.5956 cm^3
• Polarizability: 31.169271 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.45
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8