2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide

• ChemBase ID: 642544
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O4S/c1-14(2)13-23-16-8-4-3-7-15(16)17(20)18-9-12-24(21,22)19-10-5-6-11-19/h3-4,7-8H,1,5-6,9-13H2,2H3,(H,18,20)
• InChIKey: PZXLWSCXZVDDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• IUPAC Traditional name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• Synonyms: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1177225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1630663
• LogD (pH = 7.4): 1.1630663
• Log P: 1.1630664
• Molar Refractivity: 93.4971 cm^3
• Polarizability: 36.6234 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.11
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7