3-(2,5-dihydroxy-2-methylpentyl)-1-(2-fluoro-4-methoxyphenyl)urea

• ChemBase ID: 841419
• Molecular Formular: C14H21FN2O4
• Molecular Mass: 300.3259432
• Monoisotopic Mass: 300.14853538
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)Nc1ccc(cc1F)OC)(O)C
• InChI: InChI=1S/C14H21FN2O4/c1-14(20,6-3-7-18)9-16-13(19)17-12-5-4-10(21-2)8-11(12)15/h4-5,8,18,20H,3,6-7,9H2,1-2H3,(H2,16,17,19)
• InChIKey: IOIQWGJUAPDMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydroxy-2-methylpentyl)-1-(2-fluoro-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-(2,5-dihydroxy-2-methylpentyl)-1-(2-fluoro-4-methoxyphenyl)urea
• Synonyms: N-(2,5-dihydroxy-2-methylpentyl)-N'-(2-fluoro-4-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740077
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.62357926
• LogD (pH = 7.4): 0.62356067
• Log P: 0.6235795
• Molar Refractivity: 77.577 cm^3
• Polarizability: 29.082573 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.15
• LOG S: -2.83
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 7