2-cyclobutyl-5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,4-oxadiazole

• ChemBase ID: 637904
• Molecular Formular: C17H17FN4O
• Molecular Mass: 312.3414832
• Monoisotopic Mass: 312.1386394
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(c1oc(nn1)C1CCC1)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C17H17FN4O/c18-11-4-5-14-12(8-11)13-9-22(7-6-15(13)19-14)17-21-20-16(23-17)10-2-1-3-10/h4-5,8,10,19H,1-3,6-7,9H2
• InChIKey: WGZIJBZECCUNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-cyclobutyl-5-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,4-oxadiazole
• Synonyms: 2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9757185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.791534
• LogD (pH = 7.4): 2.7915342
• Log P: 2.7915342
• Molar Refractivity: 86.5394 cm^3
• Polarizability: 32.30672 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -4.61
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2