N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine

• ChemBase ID: 4985
• Molecular Formular: C23H21N3O4S
• Molecular Mass: 435.49554
• Monoisotopic Mass: 435.12527717
• SMILES: O=S(=O)(CC)c1ccc(OC)c(c1)Nc1ncc(o1)c1cccc(c1)c1ccccn1
• Canonical SMILES: COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC
• InChI: InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
• InChIKey: HTIZPBXCJPQDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
• IUPAC Traditional name: N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
• Synonyms: N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE

Database IDs

• PubChem SID: 99443805; 160968417
• PubChem CID: 4369497

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.28751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.583214
• LogD (pH = 7.4): 3.607728
• Log P: 3.6135771
• Molar Refractivity: 117.4803 cm^3
• Polarizability: 48.37824 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.89
• LOG S: -4.21
• Solubility (Water): 2.69e-02 g/l

DETAILS

DrugBank - DB07334

Drug information: experimental