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

• ChemBase ID: 855615
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: c1(noc(c1)CNC(=O)CCc1c(ncs1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O2S/c1-11-16(24-10-20-11)6-7-17(22)19-9-12-8-15(21-23-12)13-4-2-3-5-14(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,19,22)
• InChIKey: NPPRWFZVDJGQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.040705
• LogD (pH = 7.4): 3.0410328
• Log P: 3.0410385
• Molar Refractivity: 93.9246 cm^3
• Polarizability: 36.86089 Å^3
• Polar Surface Area: 68.02 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: 1.49
• LOG S: -3.11
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6