7-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 125648
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: O=C1OCc2cccc(OCC(O)CNC(C)(C)C)c12
• Canonical SMILES: OC(COc1cccc2c1C(=O)OC2)CNC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3
• InChIKey: NFXPPCYKSAAUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: afurolol
• Synonyms: Afurolol

Database IDs

• CAS Number: 65776-67-2
• PubChem SID: 162219998
• PubChem CID: 176877
• Chemspider ID: 154050
• Unique Ingredient Identifier: WQ1WRV49R9
• Wikipedia Title: Afurolol

CALCULATED PROPERTIES

• Acid pKa: 14.057677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7727592
• LogD (pH = 7.4): -0.87887573
• Log P: 1.4295001
• Molar Refractivity: 75.5936 cm^3
• Polarizability: 29.738743 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true