1-benzyl-4-[2-(phenylsulfanyl)acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 499064
• Molecular Formular: C26H27N3O3S
• Molecular Mass: 461.57588
• Monoisotopic Mass: 461.17731274
• SMILES: N1(C(=O)CN(C(=O)CSc2ccccc2)CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C26H27N3O3S/c30-25-18-29(26(31)20-33-24-12-5-2-6-13-24)17-23(32-19-22-11-7-8-14-27-22)16-28(25)15-21-9-3-1-4-10-21/h1-14,23H,15-20H2
• InChIKey: PPNNGBPWBPADHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(phenylsulfanyl)acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-[2-(phenylsulfanyl)acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(phenylthio)acetyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.556414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6727881
• LogD (pH = 7.4): 2.6808236
• Log P: 2.680927
• Molar Refractivity: 129.6557 cm^3
• Polarizability: 50.61177 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: 4.72
• LOG S: -3.37
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8