N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 531173
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NC2CC(=O)N(C2)CC)ccc1
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4S/c1-2-19-12-14(11-16(19)21)18-17(22)13-6-5-7-15(10-13)25(23,24)20-8-3-4-9-20/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,18,22)
• InChIKey: BSMTZTRQPNFODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(pyrrolidin-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10719805
• LogD (pH = 7.4): 0.107198104
• Log P: 0.107198186
• Molar Refractivity: 94.3748 cm^3
• Polarizability: 36.67088 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.37
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4