N-[3-(1H-indol-1-yl)propyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 358398
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: S1(=O)(=O)CC(C(=O)NCCCn2ccc3c2cccc3)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O3S/c19-16(14-7-11-22(20,21)12-14)17-8-3-9-18-10-6-13-4-1-2-5-15(13)18/h1-2,4-6,10,14H,3,7-9,11-12H2,(H,17,19)
• InChIKey: AIQHEWIIYXWEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3887082
• LogD (pH = 7.4): 0.38870826
• Log P: 0.38870826
• Molar Refractivity: 85.6504 cm^3
• Polarizability: 34.911373 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -2.04
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5