N-[2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)ethyl]acetamide

• ChemBase ID: 551420
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: c1(c(cc(cc1)CNCCNC(=O)C)Cl)OC(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCCNC(=O)C)C
• InChI: InChI=1S/C15H23ClN2O2/c1-4-11(2)20-15-6-5-13(9-14(15)16)10-17-7-8-18-12(3)19/h5-6,9,11,17H,4,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: AZGDLHYGGGVKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.659 cm^3
• Polarizability: 32.196495 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.628939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62919456
• LogD (pH = 7.4): 0.97005916
• Log P: 2.2957363

供应商提供(Chembridge)

• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.76