3-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide

• ChemBase ID: 697033
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H28N2O4S/c1-18(2,22)9-8-15-6-5-7-16(14-15)17(21)19-10-13-25(23,24)20-11-3-4-12-20/h5-7,14,22H,3-4,8-13H2,1-2H3,(H,19,21)
• InChIKey: SVCQRTVVZJDTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0091581
• LogD (pH = 7.4): 1.0091583
• Log P: 1.0091584
• Molar Refractivity: 98.8181 cm^3
• Polarizability: 38.571793 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.24
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7