3-(2-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 608556
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H18N4O2/c1-12-20-17(22-21-12)11-19-18(23)14-7-5-6-13(10-14)15-8-3-4-9-16(15)24-2/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: CZMDEUQPOVLXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 2'-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5154696
• LogD (pH = 7.4): 2.506477
• Log P: 2.5159256
• Molar Refractivity: 93.058 cm^3
• Polarizability: 35.74584 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.03
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5