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

• ChemBase ID: 756917
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(c1oc(nn1)CCC)C2
• Canonical SMILES: CCCc1nnc(o1)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C17H20N4O2/c1-3-4-16-19-20-17(23-16)21-8-7-15-13(10-21)12-9-11(22-2)5-6-14(12)18-15/h5-6,9,18H,3-4,7-8,10H2,1-2H3
• InChIKey: OATJFPSFQZNFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.229351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4119003
• LogD (pH = 7.4): 2.4119008
• Log P: 2.4119008
• Molar Refractivity: 90.0139 cm^3
• Polarizability: 34.04209 Å^3
• Polar Surface Area: 67.18 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: 2.11
• LOG S: -3.27
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4