9-(1-ethyl-1H-1,2,4-triazol-5-yl)-2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]quinolin-7-one

• ChemBase ID: 648567
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)OCCO2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc1OCCOc1c2
• InChI: InChI=1S/C15H16N4O3/c1-2-19-15(16-8-17-19)10-6-14(20)18-11-7-13-12(5-9(10)11)21-3-4-22-13/h5,7-8,10H,2-4,6H2,1H3,(H,18,20)
• InChIKey: OQPQSUAJELMUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-ethyl-1H-1,2,4-triazol-5-yl)-2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]quinolin-7-one
• IUPAC Traditional name: 9-(2-ethyl-1,2,4-triazol-3-yl)-2H,3H,6H,8H,9H-[1,4]dioxino[2,3-g]quinolin-7-one
• Synonyms: 9-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.77
• LOG S: -2.05
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.6702345
• LogD (pH = 7.4): 0.67029953
• Log P: 0.67030054
• Molar Refractivity: 92.0643 cm^3
• Polarizability: 29.808138 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.814048
• H Acceptors: 5
• H Donor: 1