7-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 529817
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(nc(n1)CCOC)c1cc2NC(=O)CNc2cc1)c1nccc(c1)C
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)NC(=O)CN2)c1nccc(c1)C
• InChI: InChI=1S/C19H20N6O2/c1-12-5-7-20-17(9-12)25-19(23-16(24-25)6-8-27-2)13-3-4-14-15(10-13)22-18(26)11-21-14/h3-5,7,9-10,21H,6,8,11H2,1-2H3,(H,22,26)
• InChIKey: WRLMFTQQAMJEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[5-(2-methoxyethyl)-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 38.41856 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.966828
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3440633
• LogD (pH = 7.4): 2.3443906
• Log P: 2.3443959
• Molar Refractivity: 116.1681 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.46