2-{1-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 854964
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1(c(nc2c1cccc2C)CCO)c1cc2nc([nH]c2cc1)C(O)C
• Canonical SMILES: OCCc1nc2c(n1c1ccc3c(c1)nc([nH]3)C(O)C)cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-11-4-3-5-16-18(11)22-17(8-9-24)23(16)13-6-7-14-15(10-13)21-19(20-14)12(2)25/h3-7,10,12,24-25H,8-9H2,1-2H3,(H,20,21)
• InChIKey: UUGAQWHNNVSKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-4-methyl-1,3-benzodiazol-2-yl}ethanol
• Synonyms: 1-[2-(2-hydroxyethyl)-4-methyl-1'H-1,5'-bibenzimidazol-2'-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.925877
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8651905
• LogD (pH = 7.4): 2.3474755
• Log P: 2.3582284
• Molar Refractivity: 105.3929 cm^3
• Polarizability: 39.56139 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.67
• LOG S: -4.19
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 4