N-{3-[methyl(phenyl)amino]propyl}-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 771675
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S1(=O)(=O)CC(C(=O)NCCCN(c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C15H22N2O3S/c1-17(14-6-3-2-4-7-14)10-5-9-16-15(18)13-8-11-21(19,20)12-13/h2-4,6-7,13H,5,8-12H2,1H3,(H,16,18)
• InChIKey: SUSPNJBDVRQQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-{3-[methyl(phenyl)amino]propyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-{3-[methyl(phenyl)amino]propyl}tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09384456
• LogD (pH = 7.4): 0.1696653
• Log P: 0.17431405
• Molar Refractivity: 84.0958 cm^3
• Polarizability: 32.71307 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -3.01
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6