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

• ChemBase ID: 598572
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1n[nH]c(n1)C)CCc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-13-20-17(22-21-13)11-19-18(25)16-10-15(26-23-16)12-24(2)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,25)(H,20,21,22)
• InChIKey: PNNBIEXZJSUIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.067144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.542062
• LogD (pH = 7.4): 1.1792963
• Log P: 1.4756048
• Molar Refractivity: 100.3164 cm^3
• Polarizability: 36.711903 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.11
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 8