3-chloro-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide

• ChemBase ID: 660249
• Molecular Formular: C17H17ClN2OS
• Molecular Mass: 332.84768
• Monoisotopic Mass: 332.07501185
• SMILES: C(=O)(c1c(Cl)cncc1)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1ccncc1Cl)CCSc1ccccc1
• InChI: InChI=1S/C17H17ClN2OS/c1-2-10-20(11-12-22-14-6-4-3-5-7-14)17(21)15-8-9-19-13-16(15)18/h2-9,13H,1,10-12H2
• InChIKey: XYQFTLPGQYNAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 3-chloro-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• Synonyms: N-allyl-3-chloro-N-[2-(phenylthio)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Log P: 3.5591128
• Molar Refractivity: 93.7915 cm^3
• Polarizability: 35.76374 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5590315
• LogD (pH = 7.4): 3.5591118

供应商提供(Chembridge)

• Log P: 3.76
• LOG S: -4.84
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0