N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1-benzoxepine-4-carboxamide

• ChemBase ID: 599552
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S1(=O)(=O)CC(N(C(=O)C2=Cc3c(OC=C2)cccc3)CC)CC1
• Canonical SMILES: CCN(C(=O)C1=Cc2ccccc2OC=C1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H19NO4S/c1-2-18(15-8-10-23(20,21)12-15)17(19)14-7-9-22-16-6-4-3-5-13(16)11-14/h3-7,9,11,15H,2,8,10,12H2,1H3
• InChIKey: MWDYETQESAMERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.689711
• LogD (pH = 7.4): 0.6897127
• Log P: 0.6897127
• Molar Refractivity: 89.1569 cm^3
• Polarizability: 34.788574 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -1.98
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3