1-(2-chloro-3,5-difluorophenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea

• ChemBase ID: 626034
• Molecular Formular: C14H19ClF2N2O3
• Molecular Mass: 336.7620664
• Monoisotopic Mass: 336.1052266
• SMILES: c1(c(c(cc(c1)F)F)Cl)NC(=O)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNC(=O)Nc1cc(F)cc(c1Cl)F)(CC)O
• InChI: InChI=1S/C14H19ClF2N2O3/c1-2-14(22,4-3-5-20)8-18-13(21)19-11-7-9(16)6-10(17)12(11)15/h6-7,20,22H,2-5,8H2,1H3,(H2,18,19,21)
• InChIKey: VZZJACLZOZEKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-3,5-difluorophenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
• IUPAC Traditional name: 1-(2-chloro-3,5-difluorophenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
• Synonyms: N-(2-chloro-3,5-difluorophenyl)-N'-(2-ethyl-2,5-dihydroxypentyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.680356
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0505195
• LogD (pH = 7.4): 2.0504982
• Log P: 2.0505197
• Molar Refractivity: 80.659 cm^3
• Polarizability: 30.123812 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.61
• LOG S: -3.88
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7