5-{[benzyl(methyl)amino]methyl}-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 683581
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(Cc1cnccn1)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-15(10-17-12-21-8-9-22-17)23-20(26)19-11-18(27-24-19)14-25(2)13-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,23,26)
• InChIKey: OLXUBUKVRBQYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(1-methyl-2-pyrazin-2-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15642907
• LogD (pH = 7.4): 1.2453747
• Log P: 1.4080168
• Molar Refractivity: 103.0307 cm^3
• Polarizability: 39.122593 Å^3
• Polar Surface Area: 84.15 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: 0.22
• LOG S: -3.36
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8