2-{1-[2-(furan-3-yl)-1H-imidazol-1-yl]propyl}-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 630072
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(n1c(c2cocc2)ncc1)CC
• Canonical SMILES: CCC(n1ccnc1c1cocc1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H18N4O/c1-3-16(17-20-14-5-4-12(2)10-15(14)21-17)22-8-7-19-18(22)13-6-9-23-11-13/h4-11,16H,3H2,1-2H3,(H,20,21)
• InChIKey: DYQZFTDHNDPWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.177779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0336215
• LogD (pH = 7.4): 3.9085543
• Log P: 3.9320734
• Molar Refractivity: 98.4337 cm^3
• Polarizability: 35.418034 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: 3.39
• LOG S: -4.33
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 4