N-(1-hydroxy-3-methylbutan-2-yl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 328149
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C17H23NO3/c1-9(2)14(8-19)18-17(20)16-12(5)13-7-6-10(3)11(4)15(13)21-16/h6-7,9,14,19H,8H2,1-5H3,(H,18,20)
• InChIKey: VONVGVGZFICVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-3-methylbutan-2-yl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(1-hydroxy-3-methylbutan-2-yl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(hydroxymethyl)-2-methylpropyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.903414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.280919
• LogD (pH = 7.4): 3.280919
• Log P: 3.280919
• Molar Refractivity: 83.582 cm^3
• Polarizability: 32.663216 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.42
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3