3-[methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propanamide

• ChemBase ID: 448458
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CCC(=O)N)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)CCC(=O)N
• InChI: InChI=1S/C19H21N3O2/c1-13-17(12-22(2)10-9-18(20)23)21-19(24-13)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11H,9-10,12H2,1-2H3,(H2,20,23)
• InChIKey: TYKBJLBGLROFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propanamide
• IUPAC Traditional name: 3-[methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propanamide
• Synonyms: N~3~-methyl-N~3~-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.059560373
• LogD (pH = 7.4): 1.6261685
• Log P: 2.0598676
• Molar Refractivity: 104.0956 cm^3
• Polarizability: 37.82377 Å^3
• Polar Surface Area: 72.36 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: 2.81
• LOG S: -3.96
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 6