1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase ID: 397123
• Molecular Formular: C18H22FN5O3
• Molecular Mass: 375.3973832
• Monoisotopic Mass: 375.17066781
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1c2NC(=O)CCc2cc(c1)F)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1cc(F)cc2c1NC(=O)CC2)C)C
• InChI: InChI=1S/C18H22FN5O3/c1-10(2)6-14-21-16(27-23-14)9-24(3)18(26)20-13-8-12(19)7-11-4-5-15(25)22-17(11)13/h7-8,10H,4-6,9H2,1-3H3,(H,20,26)(H,22,25)
• InChIKey: BRSSPBVIGWQRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• Synonyms: N'-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8409839
• LogD (pH = 7.4): 2.8409693
• Log P: 2.840984
• Molar Refractivity: 100.692 cm^3
• Polarizability: 35.969433 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.88
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5