1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea

• ChemBase ID: 699327
• Molecular Formular: C15H23ClN2O3
• Molecular Mass: 314.80772
• Monoisotopic Mass: 314.13972029
• SMILES: C(=O)(Nc1c(Cl)cccc1C)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNC(=O)Nc1c(C)cccc1Cl)(CC)O
• InChI: InChI=1S/C15H23ClN2O3/c1-3-15(21,8-5-9-19)10-17-14(20)18-13-11(2)6-4-7-12(13)16/h4,6-7,19,21H,3,5,8-10H2,1-2H3,(H2,17,18,20)
• InChIKey: LCBMSRBLUCYOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
• IUPAC Traditional name: 1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
• Synonyms: N-(2-chloro-6-methylphenyl)-N'-(2-ethyl-2,5-dihydroxypentyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.263291
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.2785373
• LogD (pH = 7.4): 2.2785316
• Log P: 2.2785373
• Molar Refractivity: 85.2674 cm^3
• Polarizability: 32.31393 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: 1.99
• LOG S: -3.19
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7