N-[3-(4-hydroxyphenyl)propyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 758387
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c2c(C(=O)NCCCc3ccc(cc3)O)cccc2)ncc[nH]1
• Canonical SMILES: Oc1ccc(cc1)CCCNC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C19H19N3O2/c23-15-9-7-14(8-10-15)4-3-11-22-19(24)17-6-2-1-5-16(17)18-20-12-13-21-18/h1-2,5-10,12-13,23H,3-4,11H2,(H,20,21)(H,22,24)
• InChIKey: NVMDBQWFHRTZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505164
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5417182
• LogD (pH = 7.4): 3.0856402
• Log P: 3.108
• Molar Refractivity: 104.039 cm^3
• Polarizability: 35.968822 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: 1.86
• LOG S: -2.55
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6