5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 562848
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-12(17-20-13(2)21-22-17)19-18(25)16-9-15(26-23-16)11-24(3)10-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,19,25)(H,20,21,22)
• InChIKey: HIMRZKISSQYXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.031295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3973099
• LogD (pH = 7.4): 1.7908989
• Log P: 1.8785504
• Molar Refractivity: 100.0553 cm^3
• Polarizability: 36.784023 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.14
• LOG S: -3.21
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 7