3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide

• ChemBase ID: 503015
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C(=O)(NC1(CO)CCCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCCCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-18(2,23)12-9-15-7-6-8-16(13-15)17(22)20-19(14-21)10-4-3-5-11-19/h6-8,13,21,23H,3-5,9-12,14H2,1-2H3,(H,20,22)
• InChIKey: WODQKEQMYCYMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558692
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.743531
• LogD (pH = 7.4): 2.7435312
• Log P: 2.7435312
• Molar Refractivity: 92.4581 cm^3
• Polarizability: 35.68923 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6