5-{[benzyl(methyl)amino]methyl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 482919
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c12nc(cn1ccs2)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1cn2c(n1)scc2)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-23(11-14-5-3-2-4-6-14)13-16-9-17(22-26-16)18(25)20-10-15-12-24-7-8-27-19(24)21-15/h2-9,12H,10-11,13H2,1H3,(H,20,25)
• InChIKey: QFZXRQUCNSHIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.031718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43544516
• LogD (pH = 7.4): 1.8470216
• Log P: 2.0097787
• Molar Refractivity: 115.6807 cm^3
• Polarizability: 38.902363 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.79
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 7