2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 651351
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c([nH]2)ccc(c3)F)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H27FN4O3/c1-15-21(29-25(33-15)18-7-4-8-22(31-2)23(18)32-3)14-30-11-5-6-16(13-30)24-27-19-10-9-17(26)12-20(19)28-24/h4,7-10,12,16H,5-6,11,13-14H2,1-3H3,(H,27,28)
• InChIKey: ZXCUFSUPSFPHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9959546
• LogD (pH = 7.4): 2.984896
• Log P: 3.8246293
• Molar Refractivity: 133.1754 cm^3
• Polarizability: 48.713623 Å^3
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.31
• LOG S: -5.44
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4