N-(2,5-dihydroxy-2-methylpentyl)-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 742920
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(c2c(C(=O)NCC(O)(CCCO)C)cccc2)ncc[nH]1
• Canonical SMILES: OCCCC(CNC(=O)c1ccccc1c1ncc[nH]1)(O)C
• InChI: InChI=1S/C16H21N3O3/c1-16(22,7-4-10-20)11-19-15(21)13-6-3-2-5-12(13)14-17-8-9-18-14/h2-3,5-6,8-9,20,22H,4,7,10-11H2,1H3,(H,17,18)(H,19,21)
• InChIKey: SJYSOKIBBRHXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dihydroxy-2-methylpentyl)-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-(2,5-dihydroxy-2-methylpentyl)-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-(2,5-dihydroxy-2-methylpentyl)-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353336
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.07487664
• LogD (pH = 7.4): 0.4723399
• Log P: 0.4913245
• Molar Refractivity: 94.4925 cm^3
• Polarizability: 32.53676 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.66
• LOG S: -2.16
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 7