N-[(2S)-1-hydroxybutan-2-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 417857
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1ccccc1OCC(=C)C)CO
• InChI: InChI=1S/C15H21NO3/c1-4-12(9-17)16-15(18)13-7-5-6-8-14(13)19-10-11(2)3/h5-8,12,17H,2,4,9-10H2,1,3H3,(H,16,18)/t12-/m0/s1
• InChIKey: NAEUCLVMXHYSPX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxybutan-2-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[(2S)-1-hydroxybutan-2-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)propyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1134973
• LogD (pH = 7.4): 2.1134973
• Log P: 2.1134975
• Molar Refractivity: 75.1761 cm^3
• Polarizability: 28.947073 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.21
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7