1-(2H-1,3-benzodioxol-5-yl)-2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazole

• ChemBase ID: 468334
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(n(c2cc3c(OCO3)cc2)ccn1)c1oc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1nccn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O4/c1-2-10-22-14(3-1)16-6-7-17(25-16)19-20-8-9-21(19)13-4-5-15-18(11-13)24-12-23-15/h4-9,11,14H,1-3,10,12H2
• InChIKey: CNULQTKLPUJYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-[5-(oxan-2-yl)furan-2-yl]imidazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-2-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1062248
• LogD (pH = 7.4): 3.1499786
• Log P: 3.1505718
• Molar Refractivity: 110.5226 cm^3
• Polarizability: 36.186913 Å^3
• Polar Surface Area: 58.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.6
• LOG S: -4.74
• Polar Surface Area: 58.65 Å^2
• Rotatable Bonds: 3