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

• ChemBase ID: 365672
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-23(11-14-6-4-3-5-7-14)12-15-10-16(22-26-15)18(25)19-9-8-17-21-20-13-24(17)2/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: PHLYZHTWTSYLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2116995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0014641
• LogD (pH = 7.4): 0.40056133
• Log P: 0.5632356
• Molar Refractivity: 100.8426 cm^3
• Polarizability: 36.792522 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.17
• LOG S: -2.95
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8