N'-(4-methylphenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanediamide

• ChemBase ID: 381053
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C(=O)(CC(=O)NCCc1c(ccs1)C)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1sccc1C
• InChI: InChI=1S/C17H20N2O2S/c1-12-3-5-14(6-4-12)19-17(21)11-16(20)18-9-7-15-13(2)8-10-22-15/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: AGZJNIDEROCUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanediamide
• Synonyms: N-(4-methylphenyl)-N'-[2-(3-methyl-2-thienyl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4727767
• LogD (pH = 7.4): 3.472776
• Log P: 3.4727767
• Molar Refractivity: 90.4343 cm^3
• Polarizability: 33.712013 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.9
• LOG S: -3.98
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6