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

• ChemBase ID: 828131
• Molecular Formular: C19H17N3O2S
• Molecular Mass: 351.42218
• Monoisotopic Mass: 351.1041478
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2nc3c(s2)cccc3)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N3O2S/c1-23-15-8-5-6-13(18(15)24-2)19-20-10-11-22(19)12-17-21-14-7-3-4-9-16(14)25-17/h3-11H,12H2,1-2H3
• InChIKey: KGCYSNVADDFRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -4.86
• Polar Surface Area: 49.17 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3353577
• LogD (pH = 7.4): 3.7166674
• Log P: 3.7257452
• Molar Refractivity: 106.9478 cm^3
• Polarizability: 39.098682 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5