N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 730838
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)CCC1(NC(=O)CC1)CC
• Canonical SMILES: CCC1(CCC(=O)NCc2ccc3c(c2)nsn3)CCC(=O)N1
• InChI: InChI=1S/C16H20N4O2S/c1-2-16(8-6-15(22)18-16)7-5-14(21)17-10-11-3-4-12-13(9-11)20-23-19-12/h3-4,9H,2,5-8,10H2,1H3,(H,17,21)(H,18,22)
• InChIKey: CSTVVFKAYNLOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5717494
• LogD (pH = 7.4): 1.5717497
• Log P: 1.5717497
• Molar Refractivity: 88.4432 cm^3
• Polarizability: 34.904987 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -1.86
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5