5-fluoro-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 829540
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2noc(c2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H17FN4O2/c1-10-8-14(21-24-10)17(23)22-7-3-2-4-15(22)16-19-12-6-5-11(18)9-13(12)20-16/h5-6,8-9,15H,2-4,7H2,1H3,(H,19,20)
• InChIKey: WWRRCHJSIDQMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4009519
• LogD (pH = 7.4): 2.508508
• Log P: 2.5101173
• Molar Refractivity: 86.1033 cm^3
• Polarizability: 32.99842 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.92
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2