5-(2,3-dimethoxyphenyl)-4-phenyl-1-(prop-2-en-1-yl)-1H-imidazole

• ChemBase ID: 490116
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1(c2c(c(OC)ccc2)OC)c(ncn1CC=C)c1ccccc1
• Canonical SMILES: C=CCn1cnc(c1c1cccc(c1OC)OC)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-4-13-22-14-21-18(15-9-6-5-7-10-15)19(22)16-11-8-12-17(23-2)20(16)24-3/h4-12,14H,1,13H2,2-3H3
• InChIKey: AKVRDUPQIDWVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dimethoxyphenyl)-4-phenyl-1-(prop-2-en-1-yl)-1H-imidazole
• IUPAC Traditional name: 5-(2,3-dimethoxyphenyl)-4-phenyl-1-(prop-2-en-1-yl)imidazole
• Synonyms: 1-allyl-5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9474156
• LogD (pH = 7.4): 4.0923724
• Log P: 4.094661
• Molar Refractivity: 95.7765 cm^3
• Polarizability: 39.47843 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -4.55
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6