1-[2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 577289
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: C1(=O)N(CCN1)CCNCc1cc(c(OC(CC)C)cc1)Cl
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCCN1CCNC1=O)C
• InChI: InChI=1S/C16H24ClN3O2/c1-3-12(2)22-15-5-4-13(10-14(15)17)11-18-6-8-20-9-7-19-16(20)21/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H,19,21)
• InChIKey: UGTBGCOZZDVBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({[3-chloro-4-(sec-butoxy)phenyl]methyl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-{2-[(4-sec-butoxy-3-chlorobenzyl)amino]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6997805
• LogD (pH = 7.4): 0.8885838
• Log P: 2.2380178
• Molar Refractivity: 88.1601 cm^3
• Polarizability: 34.45593 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -4.02
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8