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

• ChemBase ID: 732247
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c2c([nH]c1CCCn1c(ncc1)C1COCC1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCn1ccnc1C1COCC1
• InChI: InChI=1S/C19H24N4O/c1-13-5-6-16-18(14(13)2)22-17(21-16)4-3-9-23-10-8-20-19(23)15-7-11-24-12-15/h5-6,8,10,15H,3-4,7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: XIGHQRICRIYJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9520974
• LogD (pH = 7.4): 2.7703273
• Log P: 2.9702756
• Molar Refractivity: 94.7328 cm^3
• Polarizability: 37.20116 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.62
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5