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

• ChemBase ID: 620824
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C(=O)(NC1(CO)CCCCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO3/c1-19(2,24)13-10-16-8-7-9-17(14-16)18(23)21-20(15-22)11-5-3-4-6-12-20/h7-9,14,22,24H,3-6,10-13,15H2,1-2H3,(H,21,23)
• InChIKey: OXTONHTYIJRSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558692
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1880996
• LogD (pH = 7.4): 3.1880999
• Log P: 3.1880999
• Molar Refractivity: 97.0591 cm^3
• Polarizability: 37.53044 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: 2.85
• LOG S: -4.07
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6