N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 470916
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OCC1)cccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O3S/c1-23-10-14-18-15(22-19-14)9-17-16(20)12-6-7-21-13-5-3-2-4-11(13)8-12/h2-5,12H,6-10H2,1H3,(H,17,20)
• InChIKey: VNYHJUYQXQTQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4374485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1322324
• LogD (pH = 7.4): 2.1322289
• Log P: 2.1322324
• Molar Refractivity: 89.6519 cm^3
• Polarizability: 34.014595 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.05
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5