2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 652390
• Molecular Formular: C18H19ClN2OS
• Molecular Mass: 346.87426
• Monoisotopic Mass: 346.09066192
• SMILES: N(C1CC1)(C(=O)CSCc1c(Cl)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccnc1)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2OS/c19-17-6-2-1-5-15(17)12-23-13-18(22)21(16-7-8-16)11-14-4-3-9-20-10-14/h1-6,9-10,16H,7-8,11-13H2
• InChIKey: FPICUWWFYRVAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1554804
• LogD (pH = 7.4): 3.226734
• Log P: 3.2277434
• Molar Refractivity: 95.873 cm^3
• Polarizability: 37.318333 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: 3.23
• LOG S: -3.19
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7