3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methoxy-2-methylphenyl)urea

• ChemBase ID: 690443
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NCCOCCO
• Canonical SMILES: Cc1ccc(cc1NC(=O)NCCOCCO)OC
• InChI: InChI=1S/C13H20N2O4/c1-10-3-4-11(18-2)9-12(10)15-13(17)14-5-7-19-8-6-16/h3-4,9,16H,5-8H2,1-2H3,(H2,14,15,17)
• InChIKey: LENZCRDBVIDRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methoxy-2-methylphenyl)urea
• IUPAC Traditional name: 3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methoxy-2-methylphenyl)urea
• Synonyms: N-[2-(2-hydroxyethoxy)ethyl]-N'-(5-methoxy-2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.269554
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7197593
• LogD (pH = 7.4): 0.71975875
• Log P: 0.71975935
• Molar Refractivity: 73.3346 cm^3
• Polarizability: 27.503727 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.08
• LOG S: -2.08
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 7