N'-(3-ethylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanediamide

• ChemBase ID: 505931
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1nc(c(s1)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1snnc1C
• InChI: InChI=1S/C16H20N4O2S/c1-3-12-5-4-6-13(9-12)18-16(22)8-7-15(21)17-10-14-11(2)19-20-23-14/h4-6,9H,3,7-8,10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: VRVLEKAXABGBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9875618
• LogD (pH = 7.4): 1.9875627
• Log P: 1.9875628
• Molar Refractivity: 91.4616 cm^3
• Polarizability: 33.867447 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -2.95
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7