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

• ChemBase ID: 495260
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c2c(cc(cc2)O)OC)n(Cc2c(c(OC)ccc2)OC)ccn1
• Canonical SMILES: COc1c(OC)cccc1Cn1ccnc1c1ccc(cc1OC)O
• InChI: InChI=1S/C19H20N2O4/c1-23-16-6-4-5-13(18(16)25-3)12-21-10-9-20-19(21)15-8-7-14(22)11-17(15)24-2/h4-11,22H,12H2,1-3H3
• InChIKey: WPPJBAYLBVQWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6062806
• LogD (pH = 7.4): 3.0330412
• Log P: 3.051116
• Molar Refractivity: 104.9942 cm^3
• Polarizability: 36.921436 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.24
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6