2-(1,1-dioxo-1λ6-thian-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 771984
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: S1(=O)(=O)CCC(CC(=O)NCC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H25NO4S/c20-18(12-14-6-9-24(21,22)10-7-14)19-13-15-5-8-23-17-4-2-1-3-16(17)11-15/h1-4,14-15H,5-13H2,(H,19,20)
• InChIKey: NSDGVDARACQFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87332356
• LogD (pH = 7.4): 0.8733239
• Log P: 0.8733239
• Molar Refractivity: 93.2147 cm^3
• Polarizability: 37.045723 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.75
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4