N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-N'-(3-ethylphenyl)butanediamide

• ChemBase ID: 482725
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)CC(N(C(=O)CCC(=O)Nc2cc(ccc2)CC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H26N2O4S/c1-3-14-6-5-7-15(12-14)19-17(21)8-9-18(22)20(4-2)16-10-11-25(23,24)13-16/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,19,21)
• InChIKey: VWCRVOHXHKNXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-N'-(3-ethylphenyl)butanediamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-N'-(3-ethylphenyl)succinamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-(3-ethylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77110994
• LogD (pH = 7.4): 0.77111
• Log P: 0.77111006
• Molar Refractivity: 98.3717 cm^3
• Polarizability: 38.23037 Å^3
• Polar Surface Area: 83.55 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: 1.59
• LOG S: -3.23
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7