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

• ChemBase ID: 333006
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: N1(C(=O)CN(C(=O)CSC)CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: CSCC(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3S/c1-28-16-21(26)24-13-19(27-15-18-9-5-6-10-22-18)12-23(20(25)14-24)11-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3
• InChIKey: VXQKBTUPHXUSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.400242
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2949047
• LogD (pH = 7.4): 1.3029401
• Log P: 1.3030436
• Molar Refractivity: 109.7305 cm^3
• Polarizability: 42.880955 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -2.08