2-{[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol

• ChemBase ID: 434783
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: c1(n(CC(Cc2sccc2)CO)ccn1)c1cc2c(OCO2)cc1
• Canonical SMILES: OCC(Cn1ccnc1c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C18H18N2O3S/c21-11-13(8-15-2-1-7-24-15)10-20-6-5-19-18(20)14-3-4-16-17(9-14)23-12-22-16/h1-7,9,13,21H,8,10-12H2
• InChIKey: VICJNIROVPIPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: 2-{[2-(2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• Synonyms: 3-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-2-(2-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4706333
• LogD (pH = 7.4): 3.0454228
• Log P: 3.066891
• Molar Refractivity: 102.092 cm^3
• Polarizability: 35.946156 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.6
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6