1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 339368
• Molecular Formular: C18H20FN5O2S
• Molecular Mass: 389.4471032
• Monoisotopic Mass: 389.13217413
• SMILES: c1(nc(cs1)CNC(=O)Nc1c2NC(=O)CCc2cc(c1)F)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H20FN5O2S/c19-12-7-11-3-4-15(25)23-16(11)14(8-12)22-17(26)20-9-13-10-27-18(21-13)24-5-1-2-6-24/h7-8,10H,1-6,9H2,(H,23,25)(H2,20,22,26)
• InChIKey: ZXJAJKYXVHZKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.951279
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4496129
• LogD (pH = 7.4): 2.4499745
• Log P: 2.4499907
• Molar Refractivity: 103.5804 cm^3
• Polarizability: 37.266766 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.7
• LOG S: -3.49
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4