N-[2-(2-methylpropanesulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 396085
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: S(=O)(=O)(CCNC(=O)C1Cc2c(OCC1)cccc2)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H25NO4S/c1-13(2)12-23(20,21)10-8-18-17(19)15-7-9-22-16-6-4-3-5-14(16)11-15/h3-6,13,15H,7-12H2,1-2H3,(H,18,19)
• InChIKey: NMSXNTLLADONBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4602633
• LogD (pH = 7.4): 1.4602633
• Log P: 1.4602633
• Molar Refractivity: 89.7202 cm^3
• Polarizability: 35.93035 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.26
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6