7-fluoro-2-methyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 584845
• Molecular Formular: C18H16FN3OS
• Molecular Mass: 341.4025432
• Monoisotopic Mass: 341.09981137
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C18H16FN3OS/c1-11-9-14(13-5-4-12(19)10-15(13)21-11)18(23)22-7-2-3-16(22)17-20-6-8-24-17/h4-6,8-10,16H,2-3,7H2,1H3
• InChIKey: HBMLWTCTAWUWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 7-fluoro-2-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7758884
• LogD (pH = 7.4): 2.7771351
• Log P: 2.777151
• Molar Refractivity: 90.0933 cm^3
• Polarizability: 35.211254 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -3.45
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2