N-[(1-hydroxycyclohexyl)methyl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 735233
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCC2(O)CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H21N3O2/c21-16(20-12-17(22)7-2-1-3-8-17)14-6-4-5-13(11-14)15-18-9-10-19-15/h4-6,9-11,22H,1-3,7-8,12H2,(H,18,19)(H,20,21)
• InChIKey: YQQMTUPQIAMODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3224064
• LogD (pH = 7.4): 1.9582864
• Log P: 1.9867996
• Molar Refractivity: 95.2856 cm^3
• Polarizability: 33.0184 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: 1.87
• LOG S: -2.98
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4