3-(1,3-benzothiazol-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide

• ChemBase ID: 522350
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21N3O3S2/c20-15(17-9-12-24(21,22)19-10-3-4-11-19)7-8-16-18-13-5-1-2-6-14(13)23-16/h1-2,5-6H,3-4,7-12H2,(H,17,20)
• InChIKey: HZUZFFVBQSKIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77659357
• LogD (pH = 7.4): 0.7766957
• Log P: 0.77669704
• Molar Refractivity: 92.7377 cm^3
• Polarizability: 38.010357 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.42
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6