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

• ChemBase ID: 648087
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)Cc1occc1
• Canonical SMILES: CC(c1nccn1Cc1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O3/c1-13(9-14-4-5-16-17(10-14)23-12-22-16)18-19-6-7-20(18)11-15-3-2-8-21-15/h2-8,10,13H,9,11-12H2,1H3
• InChIKey: WMJNNBLACOEECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-2-ylmethyl)-1H-imidazole
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-2-ylmethyl)imidazole
• Synonyms: 2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-(2-furylmethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.47371
• LogD (pH = 7.4): 3.291008
• Log P: 3.4313645
• Molar Refractivity: 85.018 cm^3
• Polarizability: 32.795475 Å^3
• Polar Surface Area: 49.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.12
• Polar Surface Area: 49.42 Å^2
• Rotatable Bonds: 5