{5-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 541716
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(c2cc3nc([nH]c3cc2)CO)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C21H20N4O2/c1-27-19-10-14-4-2-3-13(14)9-16(19)21-22-7-8-25(21)15-5-6-17-18(11-15)24-20(12-26)23-17/h5-11,26H,2-4,12H2,1H3,(H,23,24)
• InChIKey: RBHWFSJUBCBEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8439422
• LogD (pH = 7.4): 3.1966405
• Log P: 3.2032697
• Molar Refractivity: 123.5058 cm^3
• Polarizability: 41.641552 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -5.01
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4