N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 677377
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(cc(no1)CNC(=O)CCC1N(C)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NCc1noc(c1)c1ccc(cc1)Cl)CCC1CCCCN1C
• InChI: InChI=1S/C19H24ClN3O2/c1-23-11-3-2-4-17(23)9-10-19(24)21-13-16-12-18(25-22-16)14-5-7-15(20)8-6-14/h5-8,12,17H,2-4,9-11,13H2,1H3,(H,21,24)
• InChIKey: WPNSSXRRWFXQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-{[5-(4-chlorophenyl)-3-isoxazolyl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52524763
• LogD (pH = 7.4): 0.7519143
• Log P: 2.862455
• Molar Refractivity: 99.4091 cm^3
• Polarizability: 39.547516 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: 2.44
• LOG S: -3.92
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6