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

• ChemBase ID: 649582
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H22N4OS/c1-10-5-6-11(2)18-17(10)14(12(3)20-18)9-15(23)19-8-7-16-22-21-13(4)24-16/h5-6,20H,7-9H2,1-4H3,(H,19,23)
• InChIKey: IREARTJPDXKCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2856538
• LogD (pH = 7.4): 2.2856567
• Log P: 2.2856567
• Molar Refractivity: 98.814 cm^3
• Polarizability: 37.654716 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: 1.96
• LOG S: -3.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5