5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-3-methylbutyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 521348
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,24)10-11-22(4)18(23)17-12-16(25-20-17)14-21(3)13-15-8-6-5-7-9-15/h5-9,12,24H,10-11,13-14H2,1-4H3
• InChIKey: USFWQRBKIXRWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-3-methylbutyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-3-methylbutyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-3-methylbutyl)-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11085255
• LogD (pH = 7.4): 1.5121301
• Log P: 1.6745144
• Molar Refractivity: 99.2473 cm^3
• Polarizability: 37.46655 Å^3
• Polar Surface Area: 69.81 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: 0.21
• LOG S: -3.21
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 8