(2R)-2-cyclohexyl-2-hydroxy-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 735377
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(ncnc1)c1c(CNC(=O)[C@@H](C2CCCCC2)O)cccc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H22N4O2/c22-16(13-6-2-1-3-7-13)17(23)19-10-14-8-4-5-9-15(14)21-12-18-11-20-21/h4-5,8-9,11-13,16,22H,1-3,6-7,10H2,(H,19,23)/t16-/m1/s1
• InChIKey: OWOHLZABJORNKS-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-cyclohexyl-2-hydroxy-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: (2R)-2-cyclohexyl-2-hydroxy-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: (2R)-2-cyclohexyl-2-hydroxy-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.826054
• LogD (pH = 7.4): 1.8261486
• Log P: 1.8261513
• Molar Refractivity: 88.7035 cm^3
• Polarizability: 34.192085 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.25
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5