(2-ethoxy-5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 565765
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H24FN3O2/c1-2-27-20-8-5-14(10-15(20)13-26)12-25-9-3-4-19(25)21-23-17-7-6-16(22)11-18(17)24-21/h5-8,10-11,19,26H,2-4,9,12-13H2,1H3,(H,23,24)
• InChIKey: FDUMRJAJEMCWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• Synonyms: (2-ethoxy-5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.717963
• LogD (pH = 7.4): 3.0548542
• Log P: 3.190783
• Molar Refractivity: 102.9812 cm^3
• Polarizability: 40.70008 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.11
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6