N-(1-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 407035
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: c1(c(cc(cc1Cl)CN1CC(NC(=O)C)CC1)Cl)OC(C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cc(Cl)c(c(c1)Cl)OC(C)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-10(2)22-16-14(17)6-12(7-15(16)18)8-20-5-4-13(9-20)19-11(3)21/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,19,21)
• InChIKey: OJLRHIMBEZNEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-{1-[(3,5-dichloro-4-isopropoxyphenyl)methyl]pyrrolidin-3-yl}acetamide
• Synonyms: N-[1-(3,5-dichloro-4-isopropoxybenzyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7753289
• LogD (pH = 7.4): 2.6688619
• Log P: 2.7085083
• Molar Refractivity: 89.8011 cm^3
• Polarizability: 35.231327 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.89
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5