8-[(3Z)-hex-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 424957
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c12NC(=O)CC(c1cc1c(c2)OCO1)CC/C=C\CC
• Canonical SMILES: CC/C=C\CCC1CC(=O)Nc2c1cc1OCOc1c2
• InChI: InChI=1S/C16H19NO3/c1-2-3-4-5-6-11-7-16(18)17-13-9-15-14(8-12(11)13)19-10-20-15/h3-4,8-9,11H,2,5-7,10H2,1H3,(H,17,18)/b4-3-
• InChIKey: HHYIRTARCYQSDG-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3Z)-hex-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 8-[(3Z)-hex-3-en-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 8-[(3Z)-hex-3-en-1-yl]-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2877932
• LogD (pH = 7.4): 3.287793
• Log P: 3.2877932
• Molar Refractivity: 78.623 cm^3
• Polarizability: 29.589064 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4