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

• ChemBase ID: 821555
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1sccc1C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H20N2O2S/c1-12-4-6-14(7-5-12)18-16(20)10-17(21)19(3)11-15-13(2)8-9-22-15/h4-9H,10-11H2,1-3H3,(H,18,20)
• InChIKey: PVCMDMGPSDVSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4077914
• LogD (pH = 7.4): 3.4077907
• Log P: 3.4077914
• Molar Refractivity: 90.4656 cm^3
• Polarizability: 33.711624 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.84
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5