2-(3-chlorophenyl)-2-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide

• ChemBase ID: 790838
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c1(n(ccn1)CCCNC(=O)C(c1cc(Cl)ccc1)O)C(C)C
• Canonical SMILES: O=C(C(c1cccc(c1)Cl)O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-12(2)16-19-8-10-21(16)9-4-7-20-17(23)15(22)13-5-3-6-14(18)11-13/h3,5-6,8,10-12,15,22H,4,7,9H2,1-2H3,(H,20,23)
• InChIKey: HRMVUCZSNURXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-hydroxy-N-[3-(2-isopropylimidazol-1-yl)propyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-2-hydroxy-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2786132
• LogD (pH = 7.4): 2.0919123
• Log P: 2.2500873
• Molar Refractivity: 90.6755 cm^3
• Polarizability: 35.092026 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: 2.04
• LOG S: -3.39
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7