1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase ID: 648393
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(n([C@@H]2[C@H](COC2)OCC)ccn1)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1ccnc1c1cc2OCOc2cc1OC
• InChI: InChI=1S/C17H20N2O5/c1-3-22-16-9-21-8-12(16)19-5-4-18-17(19)11-6-14-15(24-10-23-14)7-13(11)20-2/h4-7,12,16H,3,8-10H2,1-2H3/t12-,16-/m0/s1
• InChIKey: LCRLHVJENJMFBC-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(6-methoxy-2H-1,3-benzodioxol-5-yl)imidazole
• Synonyms: 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(6-methoxy-1,3-benzodioxol-5-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3766811
• LogD (pH = 7.4): 1.7700473
• Log P: 1.7796504
• Molar Refractivity: 95.4482 cm^3
• Polarizability: 34.05152 Å^3
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.6
• LOG S: -2.14
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 5