N-[(3-chlorophenyl)methyl]-3-(methylsulfanyl)-N-propylpropanamide

• ChemBase ID: 548642
• Molecular Formular: C14H20ClNOS
• Molecular Mass: 285.8327
• Monoisotopic Mass: 285.09541295
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)CCSC
• Canonical SMILES: CCCN(C(=O)CCSC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H20ClNOS/c1-3-8-16(14(17)7-9-18-2)11-12-5-4-6-13(15)10-12/h4-6,10H,3,7-9,11H2,1-2H3
• InChIKey: KIMHAFGXMSYDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-(methylsulfanyl)-N-propylpropanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-(methylsulfanyl)-N-propylpropanamide
• Synonyms: N-(3-chlorobenzyl)-3-(methylthio)-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6830552
• LogD (pH = 7.4): 3.6830552
• Log P: 3.6830552
• Molar Refractivity: 80.0305 cm^3
• Polarizability: 31.185846 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.87
• LOG S: -4.59
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7