4-(benzyloxy)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylbutanamide

• ChemBase ID: 445320
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: S1(=O)(=O)CC(N(C(=O)CCCOCc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C17H25NO4S/c1-2-18(16-10-12-23(20,21)14-16)17(19)9-6-11-22-13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
• InChIKey: MBGOAPRWNGKQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbutanamide
• IUPAC Traditional name: 4-(benzyloxy)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbutanamide
• Synonyms: 4-(benzyloxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6299806
• LogD (pH = 7.4): 0.62998086
• Log P: 0.62998086
• Molar Refractivity: 90.0793 cm^3
• Polarizability: 35.94328 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.94
• LOG S: -2.48
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8