1-[3-(furan-2-yl)propyl]-2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase ID: 647534
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c1(c2cc3c(cc2C)OCO3)n(ccn1)CCCc1occc1
• Canonical SMILES: Cc1cc2OCOc2cc1c1nccn1CCCc1ccco1
• InChI: InChI=1S/C18H18N2O3/c1-13-10-16-17(23-12-22-16)11-15(13)18-19-6-8-20(18)7-2-4-14-5-3-9-21-14/h3,5-6,8-11H,2,4,7,12H2,1H3
• InChIKey: VFGYRNHGXLZXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)propyl]-2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-[3-(furan-2-yl)propyl]-2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazole
• Synonyms: 1-[3-(2-furyl)propyl]-2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.002317
• LogD (pH = 7.4): 3.5801537
• Log P: 3.6019192
• Molar Refractivity: 96.3327 cm^3
• Polarizability: 33.458447 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: 3.16
• LOG S: -4.16
• Polar Surface Area: 49.42 Å^2
• Rotatable Bonds: 5