3-{2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 359541
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)C[n+]1noc(c1)[O-]
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C23H22N4O4/c1-2-30-16-9-7-15(8-10-16)23-22-18(17-5-3-4-6-19(17)24-22)11-12-27(23)20(28)13-26-14-21(29)31-25-26/h3-10,14,23-24H,2,11-13H2,1H3
• InChIKey: KQCUJCGIOFDJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{2-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7452252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2278694
• LogD (pH = 7.4): -1.2278705
• Log P: -1.2099385
• Molar Refractivity: 145.6774 cm^3
• Polarizability: 44.459213 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -4.27
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 4