3-ethyl-1-[3-(4-fluorophenyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 430592
• Molecular Formular: C19H21FN2O3
• Molecular Mass: 344.3800432
• Monoisotopic Mass: 344.15362076
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-2-22(17-11-25-12-18(17)23)19(24)21-16-5-3-4-14(10-16)13-6-8-15(20)9-7-13/h3-10,17-18,23H,2,11-12H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: LBKRCLPUIKFASR-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[3-(4-fluorophenyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 3-ethyl-1-[3-(4-fluorophenyl)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N-ethyl-N'-(4'-fluorobiphenyl-3-yl)-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.109761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6824298
• LogD (pH = 7.4): 2.6824288
• Log P: 2.6824298
• Molar Refractivity: 94.1995 cm^3
• Polarizability: 36.72718 Å^3
• Polar Surface Area: 61.8 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: 2.3
• LOG S: -3.67
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4