N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 362555
• Molecular Formular: C26H25N3O2S
• Molecular Mass: 443.5606
• Monoisotopic Mass: 443.16674806
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H25N3O2S/c30-23(27-17-25-28-21-10-3-4-11-22(21)32-25)12-14-26(15-13-24(31)29-26)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11H,12-17H2,(H,27,30)(H,29,31)
• InChIKey: KLGQBOAPUABRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.72
• LOG S: -4.28
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.7647424
• LogD (pH = 7.4): 3.764793
• Log P: 3.7647939
• Molar Refractivity: 124.9037 cm^3
• Polarizability: 51.01105 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.6871805
• H Acceptors: 3