N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 329732
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(n(cnc1)CC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCn1cncc1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-21-13-19-11-16(21)12-20-17(22)15-7-5-6-14(10-15)8-9-18(2,3)23/h5-7,10-11,13,23H,4,8-9,12H2,1-3H3,(H,20,22)
• InChIKey: NYFXXHJCWYEAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3409775
• LogD (pH = 7.4): 1.784273
• Log P: 1.8170822
• Molar Refractivity: 92.3522 cm^3
• Polarizability: 34.757698 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.7
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7