N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 478670
• Molecular Formular: C20H21N3O2S2
• Molecular Mass: 399.52964
• Monoisotopic Mass: 399.10751893
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cscc1)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O2S2/c24-17(21-12-19-22-15-3-1-2-4-16(15)27-19)5-8-20(9-6-18(25)23-20)11-14-7-10-26-13-14/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,24)(H,23,25)
• InChIKey: PBZDQAXMKIFYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5557075
• LogD (pH = 7.4): 2.555758
• Log P: 2.555759
• Molar Refractivity: 105.5593 cm^3
• Polarizability: 42.134224 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.23
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7