4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 686735
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c([nH]cc1C)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-10-18-15(20-12)11-19-16(21)14-6-4-13(5-7-14)8-9-17(2,3)22/h4-7,10,22H,8-9,11H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: NFCVONLTJPQRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.88889575
• LogD (pH = 7.4): 1.5016818
• Log P: 1.5211337
• Molar Refractivity: 86.7479 cm^3
• Polarizability: 32.923275 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.23
• LOG S: -2.45
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6