3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase ID: 520734
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCc2nccs2)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1nccs1
• InChI: InChI=1S/C16H19N3O4S2/c1-23-13-5-7-19(11-13)25(21,22)14-4-2-3-12(9-14)16(20)18-10-15-17-6-8-24-15/h2-4,6,8-9,13H,5,7,10-11H2,1H3,(H,18,20)
• InChIKey: OQOXHTNZWFJBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-methoxypyrrolidin-1-ylsulfonyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• Synonyms: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.703762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4584078
• LogD (pH = 7.4): 0.45860112
• Log P: 0.45860377
• Molar Refractivity: 94.7425 cm^3
• Polarizability: 36.932213 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.88
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5