2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(thian-4-yl)acetamide

• ChemBase ID: 691121
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: C(=O)(N(C1CCSCC1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N(C1CCSCC1)C)N(C)C
• InChI: InChI=1S/C17H26N2OS/c1-13-5-7-14(8-6-13)16(18(2)3)17(20)19(4)15-9-11-21-12-10-15/h5-8,15-16H,9-12H2,1-4H3
• InChIKey: QOGUUHACVUAOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(thian-4-yl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(thian-4-yl)acetamide
• Synonyms: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6999771
• LogD (pH = 7.4): 2.3015847
• Log P: 2.6110733
• Molar Refractivity: 91.5405 cm^3
• Polarizability: 35.581303 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -3.86
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4