N-(furan-2-ylmethyl)-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 89541
• Molecular Formular: C19H24BNO4
• Molecular Mass: 341.20916
• Monoisotopic Mass: 341.17983865
• SMILES: O=C(c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C)NCc1ccco1
• Canonical SMILES: O=C(c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C)NCc1ccco1
• InChI: InChI=1S/C19H24BNO4/c1-13-8-9-14(17(22)21-12-15-7-6-10-23-15)11-16(13)20-24-18(2,3)19(4,5)25-20/h6-11H,12H2,1-5H3,(H,21,22)
• InChIKey: WHQXGKHYUXYABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-[(Fur-2-yl)methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 2-(5-{[(Fur-2-yl)methyl]carbamoyl}-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-{[(Fur-2-yl)methyl]carbamoyl}-2-methylbenzeneboronic acid, pinacol ester

Database IDs

• PubChem SID: 162104698
• PubChem CID: 71300056

CALCULATED PROPERTIES

• Acid pKa: 14.521247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9901998
• LogD (pH = 7.4): 3.9902
• Log P: 3.9902
• Molar Refractivity: 91.7329 cm^3
• Polarizability: 36.89422 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon