2-{2-[2-(furan-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 553686
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(c2cocc2)n(ccn1)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCn1ccnc1c1cocc1
• InChI: InChI=1S/C18H18N4O/c1-12-3-4-15-17(13(12)2)21-16(20-15)5-8-22-9-7-19-18(22)14-6-10-23-11-14/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,20,21)
• InChIKey: WXPNWSGDQGIFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(furan-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[2-(furan-3-yl)imidazol-1-yl]ethyl}-4,5-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-{2-[2-(3-furyl)-1H-imidazol-1-yl]ethyl}-4,5-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.103523
• LogD (pH = 7.4): 3.4912632
• Log P: 3.5912209
• Molar Refractivity: 99.1564 cm^3
• Polarizability: 35.258068 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.14
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 4