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

• ChemBase ID: 770784
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-28(15-17-8-4-2-5-9-17)16-20-12-21(27-30-20)23(29)24-13-19-14-25-26-22(19)18-10-6-3-7-11-18/h2-12,14H,13,15-16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: ICYNRNNMSVZFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.076553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8810312
• LogD (pH = 7.4): 3.2829223
• Log P: 3.4455616
• Molar Refractivity: 117.2001 cm^3
• Polarizability: 44.986603 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -4.14
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 8