2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 578974
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)c1c(c(OC)ccc1)OCCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H24N4O2/c1-15-12-18-19(13-16(15)2)25-22(24-18)17-6-4-7-20(27-3)21(17)28-11-5-9-26-10-8-23-14-26/h4,6-8,10,12-14H,5,9,11H2,1-3H3,(H,24,25)
• InChIKey: ILULDYBZLLMUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}-5,6-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}-5,6-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1653252
• LogD (pH = 7.4): 3.8892963
• Log P: 3.9626613
• Molar Refractivity: 119.8848 cm^3
• Polarizability: 43.511826 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.24
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7