(2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide

• ChemBase ID: 627391
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)[C@@H](C1CCCCC1)O)C
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H23N3O2/c1-11-19-14-8-7-12(9-15(14)20-11)10-18-17(22)16(21)13-5-3-2-4-6-13/h7-9,13,16,21H,2-6,10H2,1H3,(H,18,22)(H,19,20)/t16-/m1/s1
• InChIKey: PRCSCIJESVBNEZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide
• IUPAC Traditional name: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• Synonyms: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438111
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.057482
• LogD (pH = 7.4): 1.8036025
• Log P: 1.8361753
• Molar Refractivity: 84.5189 cm^3
• Polarizability: 34.07446 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.31
• LOG S: -3.37
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4