3-[5-(3,5-dimethyl-1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase ID: 689731
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(c2c(ncn2CCC(=O)N)c2ccccc2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: NC(=O)CCn1cnc(c1c1oc2c(c1C)cc(cc2)C)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-14-8-9-18-17(12-14)15(2)22(27-18)21-20(16-6-4-3-5-7-16)24-13-25(21)11-10-19(23)26/h3-9,12-13H,10-11H2,1-2H3,(H2,23,26)
• InChIKey: RIFLCGJFUVRJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3,5-dimethyl-1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 3-[5-(3,5-dimethyl-1-benzofuran-2-yl)-4-phenylimidazol-1-yl]propanamide
• Synonyms: 3-[5-(3,5-dimethyl-1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 5.11
• LOG S: -6.18
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.6424758
• LogD (pH = 7.4): 3.692096
• Log P: 3.6927748
• Molar Refractivity: 105.0946 cm^3
• Polarizability: 43.79884 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.325285
• H Acceptors: 2
• H Donor: 1