N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(prop-2-en-1-ylsulfanyl)propanamide

• ChemBase ID: 580234
• Molecular Formular: C16H20ClNOS
• Molecular Mass: 309.8541
• Monoisotopic Mass: 309.09541295
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)C(SCC=C)C
• Canonical SMILES: C=CCN(C(=O)C(SCC=C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClNOS/c1-4-10-18(16(19)13(3)20-11-5-2)12-14-8-6-7-9-15(14)17/h4-9,13H,1-2,10-12H2,3H3
• InChIKey: XLWZDPKCNSRCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(prop-2-en-1-ylsulfanyl)propanamide
• Synonyms: N-allyl-2-(allylthio)-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.286642
• LogD (pH = 7.4): 4.286642
• Log P: 4.286642
• Molar Refractivity: 89.0254 cm^3
• Polarizability: 34.39832 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.37
• LOG S: -5.19
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8