N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 416029
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2nc(no2)c2cnccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N4O4S/c1-2-20(13-7-9-25(22,23)11-13)15(21)6-5-14-18-16(19-24-14)12-4-3-8-17-10-12/h3-4,8,10,13H,2,5-7,9,11H2,1H3
• InChIKey: PUZXHCGPZKFROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.21227342
• LogD (pH = 7.4): -0.20656046
• Log P: -0.20648703
• Molar Refractivity: 102.1775 cm^3
• Polarizability: 36.129982 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.03
• LOG S: -3.14
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6