6-(benzyloxy)-4-[3-(methylsulfanyl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 322434
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1(C(=O)CN(C(=O)CCSC)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CSCCC(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3S/c1-29-11-9-21(26)25-15-20(28-17-18-6-3-2-4-7-18)14-24(22(27)16-25)13-19-8-5-10-23-12-19/h2-8,10,12,20H,9,11,13-17H2,1H3
• InChIKey: IEAVVOGLIZCKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-[3-(methylsulfanyl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-[3-(methylsulfanyl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-4-[3-(methylthio)propanoyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.400782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.593868
• LogD (pH = 7.4): 1.6651307
• Log P: 1.6661403
• Molar Refractivity: 114.8537 cm^3
• Polarizability: 44.716686 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -2.1
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7