N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase ID: 540167
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1nnc(s1)CC)cc(cc2)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C16H18N4O2S/c1-3-14-19-20-15(23-14)8-17-13(21)7-11-10-6-9(2)4-5-12(10)18-16(11)22/h4-6,11H,3,7-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DINIYTCNLFPGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.658864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0658026
• LogD (pH = 7.4): 1.0658021
• Log P: 1.0658045
• Molar Refractivity: 90.5243 cm^3
• Polarizability: 33.13678 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.0
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5