4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole

• ChemBase ID: 864797
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-14-19(23-20(22-14)15-7-4-3-5-8-15)21(25)24-12-11-18(24)16-9-6-10-17(13-16)26-2/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)
• InChIKey: INLWCNYPVYVPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• Synonyms: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-5-methyl-2-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Log P: 3.2779539
• Molar Refractivity: 111.4063 cm^3
• Polarizability: 38.9196 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.555863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2717814
• LogD (pH = 7.4): 3.2776096

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -4.25
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1