3-methyl-N-[7-oxo-5-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pentanamide

• ChemBase ID: 735480
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)N1CCCC1)CC2=O
• Canonical SMILES: CCC(CC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-11(2)8-15(23)20-18-19-13-9-12(10-14(22)16(13)25-18)17(24)21-6-4-5-7-21/h11-12H,3-10H2,1-2H3,(H,19,20,23)
• InChIKey: WVZQHXMTUISHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[7-oxo-5-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pentanamide
• IUPAC Traditional name: 3-methyl-N-[7-oxo-5-(pyrrolidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]pentanamide
• Synonyms: 3-methyl-N-[7-oxo-5-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.670704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.013874
• LogD (pH = 7.4): 2.0136557
• Log P: 2.013877
• Molar Refractivity: 97.0057 cm^3
• Polarizability: 36.822613 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.66
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4