2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase ID: 587035
• Molecular Formular: C17H15FN4O3
• Molecular Mass: 342.3244032
• Monoisotopic Mass: 342.11281858
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)C(=O)Nc1noc(c1)C)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H15FN4O3/c1-9-6-15(21-25-9)20-16(23)17(24)22-5-4-14-12(8-22)11-7-10(18)2-3-13(11)19-14/h2-3,6-7,19H,4-5,8H2,1H3,(H,20,21,23)
• InChIKey: MAUYWYUXYMGVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• Synonyms: 2-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.257958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6666418
• LogD (pH = 7.4): 1.6660774
• Log P: 1.6666493
• Molar Refractivity: 90.4497 cm^3
• Polarizability: 33.47741 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.08
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2