3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 819844
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCc1nc(no1)c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H18N4O3/c25-19(8-7-18-22-20(23-27-18)17-6-3-11-26-17)24-10-9-16-14(12-24)13-4-1-2-5-15(13)21-16/h1-6,11,21H,7-10,12H2
• InChIKey: XNZAUCCTNSXCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• Synonyms: 2-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4383829
• LogD (pH = 7.4): 2.4383829
• Log P: 2.4383829
• Molar Refractivity: 110.4223 cm^3
• Polarizability: 38.916042 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.514254

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -4.14
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4