1-(3-fluoro-4-methylphenyl)-3-[3-(oxolan-3-yl)propyl]urea

• ChemBase ID: 819923
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)NCCCC1COCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)NCCCC1COCC1
• InChI: InChI=1S/C15H21FN2O2/c1-11-4-5-13(9-14(11)16)18-15(19)17-7-2-3-12-6-8-20-10-12/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,17,18,19)
• InChIKey: MDYLFZOEBASNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methylphenyl)-3-[3-(oxolan-3-yl)propyl]urea
• IUPAC Traditional name: 1-(3-fluoro-4-methylphenyl)-3-[3-(oxolan-3-yl)propyl]urea
• Synonyms: N-(3-fluoro-4-methylphenyl)-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.415604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6235654
• LogD (pH = 7.4): 2.6235652
• Log P: 2.6235654
• Molar Refractivity: 77.6465 cm^3
• Polarizability: 28.809038 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.65
• LOG S: -3.51
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5