N-(4-methoxyphenyl)-5-(morpholine-4-sulfonyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 232340
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1nc2c(o1)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H19N3O5S/c1-24-14-4-2-13(3-5-14)19-18-20-16-12-15(6-7-17(16)26-18)27(22,23)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,19,20)
• InChIKey: YCCDHXXVWUIDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-5-(morpholine-4-sulfonyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)-5-(morpholine-4-sulfonyl)-1,3-benzoxazol-2-amine
• Synonyms: (4-Methoxy-phenyl)-[5-(morpholine-4-sulfonyl)-benzooxazol-2-yl]-amine

Database IDs

• MDL Number: MFCD04621470
• PubChem SID: 164288250
• PubChem CID: 2393492

CALCULATED PROPERTIES

• Acid pKa: 11.270952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1212513
• LogD (pH = 7.4): 2.1211953
• Log P: 2.1212523
• Molar Refractivity: 98.1716 cm^3
• Polarizability: 39.709236 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%