N-[2-(dimethylamino)ethyl]-2-(ethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 509892
• Molecular Formular: C15H26N2OS2
• Molecular Mass: 314.50974
• Monoisotopic Mass: 314.14865546
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)C(SCC)C
• Canonical SMILES: CCSC(C(=O)N(Cc1ccc(s1)C)CCN(C)C)C
• InChI: InChI=1S/C15H26N2OS2/c1-6-19-13(3)15(18)17(10-9-16(4)5)11-14-8-7-12(2)20-14/h7-8,13H,6,9-11H2,1-5H3
• InChIKey: DATJPFDLRKYOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-(ethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-(ethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-2-(ethylthio)-N-[(5-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3000733
• LogD (pH = 7.4): 2.0554717
• Log P: 3.1542926
• Molar Refractivity: 90.6091 cm^3
• Polarizability: 34.95223 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.5
• LOG S: -4.48
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8