1-[2-(3-methoxyphenyl)ethyl]-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 725940
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(n(ccn1)CCc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CCn1ccnc1C(C)C
• InChI: InChI=1S/C15H20N2O/c1-12(2)15-16-8-10-17(15)9-7-13-5-4-6-14(11-13)18-3/h4-6,8,10-12H,7,9H2,1-3H3
• InChIKey: HCHNCIBZFQRKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)ethyl]-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-isopropyl-1-[2-(3-methoxyphenyl)ethyl]imidazole
• Synonyms: 2-isopropyl-1-[2-(3-methoxyphenyl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3294487
• LogD (pH = 7.4): 3.1429293
• Log P: 3.3005018
• Molar Refractivity: 73.3824 cm^3
• Polarizability: 28.231115 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -3.42
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5