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

• ChemBase ID: 780659
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C(=O)(NC1(CO)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-17(2,22)11-8-14-6-5-7-15(12-14)16(21)19-18(13-20)9-3-4-10-18/h5-7,12,20,22H,3-4,8-11,13H2,1-2H3,(H,19,21)
• InChIKey: SUXKLRLEVYVISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.9
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 1.72

JChem

• Molar Refractivity: 87.8571 cm^3
• Polarizability: 33.84858 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.558692
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2989624
• LogD (pH = 7.4): 2.2989626
• Log P: 2.2989626