N-[(3R)-4-hydroxy-3-methylbutyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 711614
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C16H23NO3/c1-12(2)11-20-15-6-4-14(5-7-15)16(19)17-9-8-13(3)10-18/h4-7,13,18H,1,8-11H2,2-3H3,(H,17,19)/t13-/m1/s1
• InChIKey: HVGMLPZRNUMUOS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R)-4-hydroxy-3-methylbutyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[(3R)-4-hydroxy-3-methylbutyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[(3R)-4-hydroxy-3-methylbutyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.116695
• LogD (pH = 7.4): 2.1166952
• Log P: 2.1166952
• Molar Refractivity: 80.2149 cm^3
• Polarizability: 30.785084 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.13
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8