N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 374651
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: C(=O)(NCC(CO)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC(CNC(=O)c1cccc(c1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C17H27NO3/c1-16(2,12-19)11-18-15(20)14-7-5-6-13(10-14)8-9-17(3,4)21/h5-7,10,19,21H,8-9,11-12H2,1-4H3,(H,18,20)
• InChIKey: JUOXHUONPSSFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0521264
• LogD (pH = 7.4): 2.052127
• Log P: 2.052127
• Molar Refractivity: 85.179 cm^3
• Polarizability: 32.73491 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.5
• LOG S: -2.62
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7