3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(5-fluoropyridin-3-yl)urea

• ChemBase ID: 821104
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: C(=O)(Nc1cc(F)cnc1)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cncc(c1)F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H26FN3O2/c1-20(2)15-21(9-11-27-20,16-6-4-3-5-7-16)8-10-24-19(26)25-18-12-17(22)13-23-14-18/h3-7,12-14H,8-11,15H2,1-2H3,(H2,24,25,26)
• InChIKey: BDDRNGSTBAKARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(5-fluoropyridin-3-yl)urea
• IUPAC Traditional name: 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(5-fluoropyridin-3-yl)urea
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-N'-(5-fluoropyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9454298
• LogD (pH = 7.4): 2.9455068
• Log P: 2.9455209
• Molar Refractivity: 104.1525 cm^3
• Polarizability: 39.398136 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.97
• LOG S: -5.3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5