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

• ChemBase ID: 696731
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(cncc1)C(CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC(n1cncc1)C
• InChI: InChI=1S/C18H25N3O2/c1-14(21-10-9-19-13-21)12-20-17(22)16-6-4-5-15(11-16)7-8-18(2,3)23/h4-6,9-11,13-14,23H,7-8,12H2,1-3H3,(H,20,22)
• InChIKey: RMVDTVJZNRLGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5055875
• LogD (pH = 7.4): 1.970178
• Log P: 2.034096
• Molar Refractivity: 91.6213 cm^3
• Polarizability: 34.84048 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: 1.45
• LOG S: -2.74
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7