3-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-N,N-diethylbenzamide

• ChemBase ID: 399296
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1C(COCC)CCC1)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCOCC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H28N2O4S/c1-4-19(5-2)18(21)15-9-7-11-17(13-15)25(22,23)20-12-8-10-16(20)14-24-6-3/h7,9,11,13,16H,4-6,8,10,12,14H2,1-3H3
• InChIKey: UGKPHUSNRBRXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-N,N-diethylbenzamide
• IUPAC Traditional name: 3-[2-(ethoxymethyl)pyrrolidin-1-ylsulfonyl]-N,N-diethylbenzamide
• Synonyms: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-N,N-diethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8136339
• LogD (pH = 7.4): 1.813634
• Log P: 1.813634
• Molar Refractivity: 99.3816 cm^3
• Polarizability: 38.679573 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.36
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7