3-phenyl-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 492121
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(no1)c1ccccc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-15(2)22-21-18(17-10-6-7-11-19(17)24-21)12-13-27(22)14-20-25-23(26-28-20)16-8-4-3-5-9-16/h3-11,15,22,24H,12-14H2,1-2H3
• InChIKey: LLWRWXDNAYRWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-3-phenyl-1,2,4-oxadiazole
• Synonyms: 1-isopropyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.36912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5206532
• LogD (pH = 7.4): 5.258964
• Log P: 5.2845016
• Molar Refractivity: 122.2555 cm^3
• Polarizability: 44.175304 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -4.79
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3