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

• ChemBase ID: 390167
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)9-14-11-18(27-24-14)20(26)25-8-4-3-5-17(25)19-22-15-7-6-13(21)10-16(15)23-19/h6-7,10-12,17H,3-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: SQQBPDOMQGTTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.299036
• LogD (pH = 7.4): 3.4065912
• Log P: 3.4082007
• Molar Refractivity: 99.5711 cm^3
• Polarizability: 38.498497 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.63
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4