3-(2-methoxyphenyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]benzamide

• ChemBase ID: 816462
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1nccn1CCNC(=O)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)NCCn1nncc1
• InChI: InChI=1S/C18H18N4O2/c1-24-17-8-3-2-7-16(17)14-5-4-6-15(13-14)18(23)19-9-11-22-12-10-20-21-22/h2-8,10,12-13H,9,11H2,1H3,(H,19,23)
• InChIKey: VGNLJTACFQLFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(1,2,3-triazol-1-yl)ethyl]benzamide
• Synonyms: 2'-methoxy-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3858137
• LogD (pH = 7.4): 2.3858213
• Log P: 2.3858213
• Molar Refractivity: 102.9819 cm^3
• Polarizability: 35.832115 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.13
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6