N-(propan-2-yl)-4-{[3-(propoxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 863203
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1CC(CC1)COCCC)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CCCOCC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-4-11-24-13-15-9-10-20(12-15)25(22,23)17-7-5-16(6-8-17)18(21)19-14(2)3/h5-8,14-15H,4,9-13H2,1-3H3,(H,19,21)
• InChIKey: SKHOUHDLTOGGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-{[3-(propoxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-isopropyl-4-[3-(propoxymethyl)pyrrolidin-1-ylsulfonyl]benzamide
• Synonyms: N-isopropyl-4-{[3-(propoxymethyl)-1-pyrrolidinyl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7724332
• LogD (pH = 7.4): 1.7724333
• Log P: 1.7724333
• Molar Refractivity: 99.0181 cm^3
• Polarizability: 38.680313 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: 2.33
• LOG S: -3.88
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7