3-(2-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea

• ChemBase ID: 863475
• Molecular Formular: C15H21FN2O3
• Molecular Mass: 296.3372432
• Monoisotopic Mass: 296.15362076
• SMILES: C(=O)(Nc1c(F)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C15H21FN2O3/c1-18(10-15(11-19)6-8-21-9-7-15)14(20)17-13-5-3-2-4-12(13)16/h2-5,19H,6-11H2,1H3,(H,17,20)
• InChIKey: GAAFHIXUKUMQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• Synonyms: N'-(2-fluorophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.441036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9864808
• LogD (pH = 7.4): 0.9864437
• Log P: 0.98648125
• Molar Refractivity: 79.0738 cm^3
• Polarizability: 29.543095 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: 0.55
• LOG S: -1.83
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4