N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 684481
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C(=O)(N(C1CCCCC1)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C20H31NO3/c1-20(2,24)12-11-16-7-6-8-17(15-16)19(23)21(13-14-22)18-9-4-3-5-10-18/h6-8,15,18,22,24H,3-5,9-14H2,1-2H3
• InChIKey: FKKMDGBFAWLMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• Synonyms: N-cyclohexyl-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0434384
• LogD (pH = 7.4): 3.0434384
• Log P: 3.0434387
• Molar Refractivity: 97.4652 cm^3
• Polarizability: 37.530235 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.53
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7