N-(3-hydroxypropyl)-3-(methylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 658687
• Molecular Formular: C13H21NO2S2
• Molecular Mass: 287.44134
• Monoisotopic Mass: 287.10137092
• SMILES: s1c(ccc1C)CN(C(=O)CCSC)CCCO
• Canonical SMILES: OCCCN(C(=O)CCSC)Cc1ccc(s1)C
• InChI: InChI=1S/C13H21NO2S2/c1-11-4-5-12(18-11)10-14(7-3-8-15)13(16)6-9-17-2/h4-5,15H,3,6-10H2,1-2H3
• InChIKey: CGYBSMQDQZICPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-3-(methylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-3-(methylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.12828
• LogD (pH = 7.4): 2.1282802
• Log P: 2.1282802
• Molar Refractivity: 79.057 cm^3
• Polarizability: 30.373404 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.24
• LOG S: -3.21
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8