N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase ID: 860736
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1c(scc1CC)CNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-3-12-10-22-16(18-12)9-17-14(20)8-15(21)19-13-7-5-4-6-11(13)2/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)(H,19,21)
• InChIKey: LEXHMAWSXVSOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-(2-methylphenyl)propanediamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3215528
• LogD (pH = 7.4): 2.321675
• Log P: 2.321678
• Molar Refractivity: 87.3916 cm^3
• Polarizability: 32.855404 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.63
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6