8-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 465789
• Molecular Formular: C16H12N4O4S
• Molecular Mass: 356.35588
• Monoisotopic Mass: 356.05792588
• SMILES: c12c(C(c3oc(Sc4ncn[nH]4)cc3)CC(=O)N1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C16H12N4O4S/c21-14-4-9(8-3-12-13(23-7-22-12)5-10(8)19-14)11-1-2-15(24-11)25-16-17-6-18-20-16/h1-3,5-6,9H,4,7H2,(H,19,21)(H,17,18,20)
• InChIKey: RKFVSTWWOFOLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 8-[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 8-[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9399714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.107815
• LogD (pH = 7.4): 1.5632118
• Log P: 2.1229231
• Molar Refractivity: 91.3365 cm^3
• Polarizability: 33.941185 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -3.68
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 3