N-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 460076
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCCSC
• Canonical SMILES: CSCCCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H21NO2S/c1-19-10-4-8-16-15(17)13-7-9-18-14-6-3-2-5-12(14)11-13/h2-3,5-6,13H,4,7-11H2,1H3,(H,16,17)
• InChIKey: UGXPNJNGVJBBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[3-(methylthio)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.738092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3923147
• LogD (pH = 7.4): 2.3923147
• Log P: 2.3923147
• Molar Refractivity: 79.8289 cm^3
• Polarizability: 31.11486 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.18
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5