N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)hex-5-ynamide

• ChemBase ID: 322811
• Molecular Formular: C15H19NOS
• Molecular Mass: 261.38246
• Monoisotopic Mass: 261.11873523
• SMILES: s1c(ccc1C)CN(C(=O)CCCC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCCC#C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H19NOS/c1-4-6-7-8-15(17)16(11-5-2)12-14-10-9-13(3)18-14/h1,5,9-10H,2,6-8,11-12H2,3H3
• InChIKey: RAJQGTQICQVEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)hex-5-ynamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)hex-5-ynamide
• Synonyms: N-allyl-N-[(5-methyl-2-thienyl)methyl]hex-5-ynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6586158
• LogD (pH = 7.4): 3.658616
• Log P: 3.658616
• Molar Refractivity: 76.8723 cm^3
• Polarizability: 29.020903 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: 2.79
• LOG S: -3.49
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8