8-(4-fluoro-2-hydroxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 329158
• Molecular Formular: C16H12FNO4
• Molecular Mass: 301.2691832
• Monoisotopic Mass: 301.07503609
• SMILES: c12c(NC(=O)CC1c1c(cc(cc1)F)O)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1ccc(cc1O)F
• InChI: InChI=1S/C16H12FNO4/c17-8-1-2-9(13(19)3-8)10-5-16(20)18-12-6-15-14(4-11(10)12)21-7-22-15/h1-4,6,10,19H,5,7H2,(H,18,20)
• InChIKey: VVIGYYQXZAPGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.32711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3991702
• LogD (pH = 7.4): 2.3516066
• Log P: 2.399812
• Molar Refractivity: 76.7937 cm^3
• Polarizability: 28.724699 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -2.6
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 1