2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 512274
• Molecular Formular: C19H15N5O3
• Molecular Mass: 361.3541
• Monoisotopic Mass: 361.11748937
• SMILES: c1(nc(on1)CCNC(=O)c1c2c([nH]c(=O)c1)cccc2)c1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H15N5O3/c25-16-11-13(12-5-1-2-6-14(12)22-16)19(26)21-10-8-17-23-18(24-27-17)15-7-3-4-9-20-15/h1-7,9,11H,8,10H2,(H,21,26)(H,22,25)
• InChIKey: HNSGDLHZUKJSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-quinoline-4-carboxamide
• Synonyms: 2-oxo-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1578832
• LogD (pH = 7.4): 2.1578832
• Log P: 2.1578836
• Molar Refractivity: 110.1346 cm^3
• Polarizability: 36.99467 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.96
• LOG S: -2.65
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 5