3-[2-(7-fluoro-4-methylquinolin-2-yl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 431857
• Molecular Formular: C16H18FNO2S
• Molecular Mass: 307.3830232
• Monoisotopic Mass: 307.10422804
• SMILES: S1(=O)(=O)CC(CC1)CCc1nc2c(c(c1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18FNO2S/c1-11-8-14(4-2-12-6-7-21(19,20)10-12)18-16-9-13(17)3-5-15(11)16/h3,5,8-9,12H,2,4,6-7,10H2,1H3
• InChIKey: ZSXKRXHKAPCKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-fluoro-4-methylquinolin-2-yl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[2-(7-fluoro-4-methylquinolin-2-yl)ethyl]-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-7-fluoro-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3191555
• LogD (pH = 7.4): 2.4822621
• Log P: 2.4848123
• Molar Refractivity: 80.4317 cm^3
• Polarizability: 32.768482 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.34
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3