methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

• ChemBase ID: 793329
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c2c(c(OC)ccc2)OC)c(ncn1CCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCCn1cnc(c1c1cccc(c1OC)OC)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-26-18-12-7-11-17(22(18)28-3)21-20(16-9-5-4-6-10-16)23-15-24(21)14-8-13-19(25)27-2/h4-7,9-12,15H,8,13-14H2,1-3H3
• InChIKey: NISAWVYVIUAQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate
• IUPAC Traditional name: methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenylimidazol-1-yl]butanoate
• Synonyms: methyl 4-[5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3569443
• LogD (pH = 7.4): 3.5105052
• Log P: 3.5129628
• Molar Refractivity: 106.9219 cm^3
• Polarizability: 44.0735 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.66
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 9