2-{[(2-chlorophenyl)methyl]sulfanyl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 499304
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: C(=O)(N(Cc1ccncc1)CC)CSCc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)CSCc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C17H19ClN2OS/c1-2-20(11-14-7-9-19-10-8-14)17(21)13-22-12-15-5-3-4-6-16(15)18/h3-10H,2,11-13H2,1H3
• InChIKey: JETQHNNZBPFEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0093832
• LogD (pH = 7.4): 3.1173673
• Log P: 3.1189868
• Molar Refractivity: 93.4104 cm^3
• Polarizability: 36.20465 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -3.25
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7