1-(4-ethenylphenyl)-3-(2-ethoxybutyl)urea

• ChemBase ID: 353417
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(Nc1ccc(C=C)cc1)NCC(OCC)CC
• Canonical SMILES: CCC(CNC(=O)Nc1ccc(cc1)C=C)OCC
• InChI: InChI=1S/C15H22N2O2/c1-4-12-7-9-13(10-8-12)17-15(18)16-11-14(5-2)19-6-3/h4,7-10,14H,1,5-6,11H2,2-3H3,(H2,16,17,18)
• InChIKey: DQKZXVXESABRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethenylphenyl)-3-(2-ethoxybutyl)urea
• IUPAC Traditional name: 1-(4-ethenylphenyl)-3-(2-ethoxybutyl)urea
• Synonyms: N-(2-ethoxybutyl)-N'-(4-vinylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0867186
• LogD (pH = 7.4): 3.0867183
• Log P: 3.0867186
• Molar Refractivity: 78.9156 cm^3
• Polarizability: 29.755692 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -3.68
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7