1-(azepan-1-yl)-2-{4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholin-3-yl}ethan-1-one

• ChemBase ID: 847370
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: C(=O)(N1C(CC(=O)N2CCCCCC2)COCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCOCC1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-26-18-16(7-6-8-20-18)19(24)22-11-12-25-14-15(22)13-17(23)21-9-4-2-3-5-10-21/h6-8,15H,2-5,9-14H2,1H3
• InChIKey: CNVZHHXQYAOAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-{4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-{4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholin-3-yl}ethanone
• Synonyms: 1-[(4-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-morpholinyl)acetyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7675731
• LogD (pH = 7.4): 1.767844
• Log P: 1.7678474
• Molar Refractivity: 103.7326 cm^3
• Polarizability: 39.734715 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.96
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4