N-hexyl-3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 549433
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCCCCCC)ccc1
• Canonical SMILES: CCCCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)OC
• InChI: InChI=1S/C18H28N2O4S/c1-3-4-5-6-11-19-18(21)15-8-7-9-17(13-15)25(22,23)20-12-10-16(14-20)24-2/h7-9,13,16H,3-6,10-12,14H2,1-2H3,(H,19,21)
• InChIKey: IXHZHEDIKOMROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-hexyl-3-(3-methoxypyrrolidin-1-ylsulfonyl)benzamide
• Synonyms: N-hexyl-3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2152076
• LogD (pH = 7.4): 2.2152076
• Log P: 2.2152078
• Molar Refractivity: 98.6701 cm^3
• Polarizability: 38.67982 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8