1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[2-(pyridin-4-ylsulfanyl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 329759
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: N1(C(=O)CN(C(=O)CSc2ccncc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1)CSc1ccncc1
• InChI: InChI=1S/C24H30N4O3S/c29-23-16-27(24(30)18-32-22-9-12-25-13-10-22)14-21(31-17-19-6-4-5-11-26-19)15-28(23)20-7-2-1-3-8-20/h4-6,9-13,20-21H,1-3,7-8,14-18H2
• InChIKey: YPQHFJZEPYURGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[2-(pyridin-4-ylsulfanyl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[2-(pyridin-4-ylsulfanyl)acetyl]-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-(2-pyridinylmethoxy)-4-[(4-pyridinylthio)acetyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.56759
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4279754
• LogD (pH = 7.4): 1.5364597
• Log P: 1.538052
• Molar Refractivity: 123.9004 cm^3
• Polarizability: 48.610783 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -3.0
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7