N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 664843
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C18H22N4OS/c1-5-16-21-22-17(24-16)9-19-15(23)8-13-12(4)20-18-11(3)6-10(2)7-14(13)18/h6-7,20H,5,8-9H2,1-4H3,(H,19,23)
• InChIKey: JWSJNYRJZCKTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.749178
• LogD (pH = 7.4): 2.7491794
• Log P: 2.7491798
• Molar Refractivity: 98.7415 cm^3
• Polarizability: 37.65497 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.65
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5