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

• ChemBase ID: 825455
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(no2)c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H18FN5O/c21-13-6-7-16-17(10-13)24-20(23-16)19-5-3-9-26(19)12-14-11-18(25-27-14)15-4-1-2-8-22-15/h1-2,4,6-8,10-11,19H,3,5,9,12H2,(H,23,24)
• InChIKey: MIRBHCQAYRCSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.46
• LOG S: -2.09
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.9595561
• LogD (pH = 7.4): 3.1557503
• Log P: 3.244796
• Molar Refractivity: 98.5083 cm^3
• Polarizability: 39.93597 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.477243
• H Acceptors: 4
• H Donor: 1