N-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}oxane-4-carboxamide

• ChemBase ID: 683828
• Molecular Formular: C16H28N2O3S
• Molecular Mass: 328.47012
• Monoisotopic Mass: 328.18206377
• SMILES: N1(C(=O)CCSC)CC(NC(=O)C2CCOCC2)CCCC1
• Canonical SMILES: CSCCC(=O)N1CCCCC(C1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C16H28N2O3S/c1-22-11-7-15(19)18-8-3-2-4-14(12-18)17-16(20)13-5-9-21-10-6-13/h13-14H,2-12H2,1H3,(H,17,20)
• InChIKey: CJEFPJZWBVCTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}oxane-4-carboxamide
• IUPAC Traditional name: N-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}oxane-4-carboxamide
• Synonyms: N-{1-[3-(methylthio)propanoyl]azepan-3-yl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.692466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82820845
• LogD (pH = 7.4): 0.82820886
• Log P: 0.82820886
• Molar Refractivity: 89.297 cm^3
• Polarizability: 34.93338 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -1.95
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5