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

• ChemBase ID: 557997
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c([nH]cc1C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-12-20-16(21-13)9-11-19-17(22)15-6-4-14(5-7-15)8-10-18(2,3)23/h4-7,12,23H,8-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: XWRLMZGYIGKPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246811
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.901796
• LogD (pH = 7.4): 1.7186965
• Log P: 1.7581464
• Molar Refractivity: 91.4473 cm^3
• Polarizability: 34.764744 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.4
• LOG S: -2.7
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7