N-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}furan-2-carboxamide

• ChemBase ID: 125856
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: O=C(Nc1ccccc1OCC(O)CNC(C)(C)C)c1occc1
• Canonical SMILES: OC(COc1ccccc1NC(=O)c1ccco1)CNC(C)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-18(2,3)19-11-13(21)12-24-15-8-5-4-7-14(15)20-17(22)16-9-6-10-23-16/h4-10,13,19,21H,11-12H2,1-3H3,(H,20,22)
• InChIKey: XBRNQRFNEAHCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}furan-2-carboxamide
• IUPAC Traditional name: ancarolol
• Synonyms: Ancarolol

Database IDs

• CAS Number: 75748-50-4
• PubChem SID: 162220201
• PubChem CID: 170339
• Chemspider ID: 148938
• Unique Ingredient Identifier: 00EED65INL
• Wikipedia Title: Ancarolol

CALCULATED PROPERTIES

• Acid pKa: 10.067403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1740288
• LogD (pH = 7.4): -0.26999807
• Log P: 1.4486083
• Molar Refractivity: 92.9381 cm^3
• Polarizability: 35.53191 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true