1-(2-chloro-5-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 404408
• Molecular Formular: C15H20ClFN2O2
• Molecular Mass: 314.7829032
• Monoisotopic Mass: 314.11973379
• SMILES: C(=O)(Nc1cc(ccc1Cl)F)N(CCCC1OCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N(CCCC1CCCO1)C)Cl
• InChI: InChI=1S/C15H20ClFN2O2/c1-19(8-2-4-12-5-3-9-21-12)15(20)18-14-10-11(17)6-7-13(14)16/h6-7,10,12H,2-5,8-9H2,1H3,(H,18,20)
• InChIKey: UMTLEXSKDXJFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC Traditional name: 1-(2-chloro-5-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• Synonyms: N'-(2-chloro-5-fluorophenyl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.810468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0674207
• LogD (pH = 7.4): 3.0674047
• Log P: 3.0674207
• Molar Refractivity: 82.177 cm^3
• Polarizability: 30.812166 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.71
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5