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

• ChemBase ID: 530852
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(ncc1)C)CCC(NC(=O)c1cc(c(cc1)OC)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H23N3O3/c1-15-22-11-13-24(15)12-10-18(16-6-4-3-5-7-16)23-21(26)17-8-9-20(27-2)19(25)14-17/h3-9,11,13-14,18,25H,10,12H2,1-2H3,(H,23,26)
• InChIKey: IHBRHVBIHZWJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4475847
• LogD (pH = 7.4): 2.2098606
• Log P: 2.3586283
• Molar Refractivity: 104.0066 cm^3
• Polarizability: 39.57121 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.19
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7