N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 440322
• Molecular Formular: C11H18N2O4S
• Molecular Mass: 274.33662
• Monoisotopic Mass: 274.09872807
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCN1CCCCO1
• InChI: InChI=1S/C11H18N2O4S/c14-11(3-6-13-5-1-2-7-17-13)12-10-4-8-18(15,16)9-10/h4,8,10H,1-3,5-7,9H2,(H,12,14)
• InChIKey: KJCYFQUZFPDMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5630163
• LogD (pH = 7.4): -1.5629907
• Log P: -1.5629902
• Molar Refractivity: 66.4453 cm^3
• Polarizability: 26.979921 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -1.86
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4