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

• ChemBase ID: 750448
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nccn1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15(2)25-10-9-21-19(25)12-22-20(26)18-11-17(27-23-18)14-24(3)13-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,22,26)
• InChIKey: FAFIDUIRZICHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.133782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.027266191
• LogD (pH = 7.4): 1.8815337
• Log P: 2.0600574
• Molar Refractivity: 105.0944 cm^3
• Polarizability: 39.4901 Å^3
• Polar Surface Area: 76.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.75
• Polar Surface Area: 76.19 Å^2