2-(methylamino)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase ID: 858661
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: C(c1sccc1)(NC(=O)CNC)c1cc(ccc1)C
• Canonical SMILES: CNCC(=O)NC(c1cccs1)c1cccc(c1)C
• InChI: InChI=1S/C15H18N2OS/c1-11-5-3-6-12(9-11)15(13-7-4-8-19-13)17-14(18)10-16-2/h3-9,15-16H,10H2,1-2H3,(H,17,18)
• InChIKey: WHDPWENPBJONLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(methylamino)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide
• Synonyms: N~2~-methyl-N~1~-[(3-methylphenyl)(2-thienyl)methyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3337168
• LogD (pH = 7.4): 1.223368
• Log P: 2.6368544
• Molar Refractivity: 78.3234 cm^3
• Polarizability: 30.431108 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.81
• LOG S: -2.75
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5