5-fluoro-2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 477243
• Molecular Formular: C23H23FN4OS
• Molecular Mass: 422.5183232
• Monoisotopic Mass: 422.1576606
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C23H23FN4OS/c1-14-20(27-23(29-14)15-5-8-17(30-2)9-6-15)13-28-11-3-4-21(28)22-25-18-10-7-16(24)12-19(18)26-22/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,25,26)
• InChIKey: GMYKFRKPFAPJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6691322
• LogD (pH = 7.4): 4.591579
• Log P: 4.634908
• Molar Refractivity: 128.1509 cm^3
• Polarizability: 46.79539 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -6.01
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4