2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 420630
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c12C(N(C(=O)Cc3nonc3C)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)Cc1nonc1C
• InChI: InChI=1S/C23H22N4O2/c1-14-7-3-4-8-16(14)23-22-18(17-9-5-6-10-19(17)24-22)11-12-27(23)21(28)13-20-15(2)25-29-26-20/h3-10,23-24H,11-13H2,1-2H3
• InChIKey: JWWRWBBVZJFDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4382558
• LogD (pH = 7.4): 3.4382558
• Log P: 3.4382558
• Molar Refractivity: 111.7815 cm^3
• Polarizability: 43.036167 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -5.22
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3