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

• ChemBase ID: 716407
• Molecular Formular: C19H15N3O3
• Molecular Mass: 333.3407
• Monoisotopic Mass: 333.11134136
• SMILES: c12c(C(c3nc4c(nc3)cccc4)CC(=O)N1)cc1c(c2)OCCO1
• Canonical SMILES: O=C1Nc2cc3OCCOc3cc2C(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H15N3O3/c23-19-8-12(16-10-20-13-3-1-2-4-14(13)21-16)11-7-17-18(9-15(11)22-19)25-6-5-24-17/h1-4,7,9-10,12H,5-6,8H2,(H,22,23)
• InChIKey: YSKHTKIXMXONOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9062587
• LogD (pH = 7.4): 1.9062896
• Log P: 1.9062902
• Molar Refractivity: 90.7814 cm^3
• Polarizability: 35.940353 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.35
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 1