1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 863961
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: N1(C(=O)CSC)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CSCC(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O2S/c1-20-12-15(19)17-8-7-16(10-14(18)11-17)9-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3
• InChIKey: LWOCTEWJOJBXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(methylsulfanyl)ethanone
• Synonyms: 1-benzyl-4-[(methylthio)acetyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87775064
• LogD (pH = 7.4): 0.6937318
• Log P: 0.9718962
• Molar Refractivity: 83.3647 cm^3
• Polarizability: 32.587105 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.39
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4