3-{2-[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 420218
• Molecular Formular: C20H17ClN4O4
• Molecular Mass: 412.82638
• Monoisotopic Mass: 412.09383272
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C20H17ClN4O4/c21-17-4-2-1-3-16(17)20(28)22-15-6-5-13-7-8-24(10-14(13)9-15)18(26)11-25-12-19(27)29-23-25/h1-6,9,12H,7-8,10-11H2,(H-,22,23,27,28)
• InChIKey: UVLOJZUKGUQQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{2-[7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7224717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.53408
• LogD (pH = 7.4): -1.5340817
• Log P: -1.5152225
• Molar Refractivity: 139.5571 cm^3
• Polarizability: 39.903027 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.96
• LOG S: -3.03
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 5