4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole

• ChemBase ID: 475882
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c2n(ccn2)CCc2cc(c(cc2)OC)OC)nc(oc1)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1ccnc1c1coc(n1)C
• InChI: InChI=1S/C17H19N3O3/c1-12-19-14(11-23-12)17-18-7-9-20(17)8-6-13-4-5-15(21-2)16(10-13)22-3/h4-5,7,9-11H,6,8H2,1-3H3
• InChIKey: DNUYNXDRVJEVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole
• IUPAC Traditional name: 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]imidazol-2-yl}-2-methyl-1,3-oxazole
• Synonyms: 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1665876
• LogD (pH = 7.4): 2.2506127
• Log P: 2.2518203
• Molar Refractivity: 96.0832 cm^3
• Polarizability: 33.328125 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.35
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 6