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

• ChemBase ID: 530814
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2onc(c2)CC)CCCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H21FN4O/c1-2-13-10-14(24-22-13)11-23-8-4-3-5-17(23)18-20-15-7-6-12(19)9-16(15)21-18/h6-7,9-10,17H,2-5,8,11H2,1H3,(H,20,21)
• InChIKey: LHXDQYPWYYAUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.39611
• LogD (pH = 7.4): 3.281871
• Log P: 3.3200173
• Molar Refractivity: 90.0924 cm^3
• Polarizability: 35.315586 Å^3
• Polar Surface Area: 57.95 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: 2.76
• LOG S: -2.94
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4