2-(3-{[(butan-2-yl)[(2-chlorophenyl)methyl]amino]methyl}phenoxy)acetamide

• ChemBase ID: 506886
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: N(Cc1c(Cl)cccc1)(Cc1cc(OCC(=O)N)ccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccccc1Cl)Cc1cccc(c1)OCC(=O)N)C
• InChI: InChI=1S/C20H25ClN2O2/c1-3-15(2)23(13-17-8-4-5-10-19(17)21)12-16-7-6-9-18(11-16)25-14-20(22)24/h4-11,15H,3,12-14H2,1-2H3,(H2,22,24)
• InChIKey: DSCGVODGXJPNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(butan-2-yl)[(2-chlorophenyl)methyl]amino]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-[3-({[(2-chlorophenyl)methyl](sec-butyl)amino}methyl)phenoxy]acetamide
• Synonyms: 2-(3-{[sec-butyl(2-chlorobenzyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.440045
• LogD (pH = 7.4): 3.2139504
• Log P: 4.0524354
• Molar Refractivity: 102.0795 cm^3
• Polarizability: 39.923634 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -5.45
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 9