3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase ID: 861042
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: C(=O)(Nc1c2NC(=O)CCc2cc(c1)F)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C20H23FN4O2/c1-12-6-7-22-16(8-12)9-13(2)25(3)20(27)23-17-11-15(21)10-14-4-5-18(26)24-19(14)17/h6-8,10-11,13H,4-5,9H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: HPGBVYJTYBOFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.869706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.568865
• LogD (pH = 7.4): 2.7629073
• Log P: 2.7661195
• Molar Refractivity: 103.8283 cm^3
• Polarizability: 38.003548 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -2.9
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4