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

• ChemBase ID: 631438
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1cncn1C1CC1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24(12-15-5-3-2-4-6-15)13-18-9-19(23-27-18)20(26)22-11-17-10-21-14-25(17)16-7-8-16/h2-6,9-10,14,16H,7-8,11-13H2,1H3,(H,22,26)
• InChIKey: OWJXSLNCRRKRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.18981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43498677
• LogD (pH = 7.4): 1.4057267
• Log P: 1.5990738
• Molar Refractivity: 103.6887 cm^3
• Polarizability: 38.765297 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: 0.38
• LOG S: -2.19
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8