2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase ID: 830966
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(c2cc3c(c(c2)OC)OCO3)n(ccn1)CCc1sccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1CCc1cccs1
• InChI: InChI=1S/C17H16N2O3S/c1-20-14-9-12(10-15-16(14)22-11-21-15)17-18-5-7-19(17)6-4-13-3-2-8-23-13/h2-3,5,7-10H,4,6,11H2,1H3
• InChIKey: XRZJBMMUQIKQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-[2-(thiophen-2-yl)ethyl]imidazole
• Synonyms: 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-(2-thienyl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.2
• LOG S: -4.33

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9245312
• LogD (pH = 7.4): 3.4755015
• Log P: 3.4948
• Molar Refractivity: 97.6091 cm^3
• Polarizability: 34.1669 Å^3
• Polar Surface Area: 45.51 Å^2