N-(4-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]methyl}phenyl)acetamide

• ChemBase ID: 546376
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CN(Cc1noc(c1)C(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)17-9-16(19-22-17)11-20(4)10-14-5-7-15(8-6-14)18-13(3)21/h5-9,12H,10-11H2,1-4H3,(H,18,21)
• InChIKey: WIWMDZAYHVXGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-[4-({[(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)phenyl]acetamide
• Synonyms: N-(4-{[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1571332
• LogD (pH = 7.4): 2.325739
• Log P: 2.4099
• Molar Refractivity: 89.1414 cm^3
• Polarizability: 33.273228 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.03
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6