2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole

• ChemBase ID: 581374
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: c1(n(ccn1)CCSC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(SCCn1ccnc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H20N2O2S/c1-12(2)21-10-7-18-6-5-17-16(18)13-3-4-14-15(11-13)20-9-8-19-14/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: MBIPINYQIUXPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(isopropylsulfanyl)ethyl]imidazole
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(isopropylthio)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.376119
• LogD (pH = 7.4): 2.95289
• Log P: 2.9745507
• Molar Refractivity: 96.3602 cm^3
• Polarizability: 33.90166 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: 3.41
• LOG S: -4.33
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5