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

• ChemBase ID: 828833
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCn1ccnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-15-20-8-10-24(15)11-9-21-19(25)18-12-17(26-22-18)14-23(2)13-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,21,25)
• InChIKey: VBSIPMJYWQFPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1623862
• LogD (pH = 7.4): 1.0097826
• Log P: 1.4138205
• Molar Refractivity: 100.5171 cm^3
• Polarizability: 37.65648 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.35
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8