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

• ChemBase ID: 335711
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C25H26N4O3S/c30-24-17-29(25(31)19-33-23-11-5-7-13-27-23)16-22(32-18-21-10-4-6-12-26-21)15-28(24)14-20-8-2-1-3-9-20/h1-13,22H,14-19H2
• InChIKey: BTKHZZCWVLTVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.547035
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.046726
• LogD (pH = 7.4): 2.0575726
• Log P: 2.057712
• Molar Refractivity: 127.8123 cm^3
• Polarizability: 49.731808 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -3.28
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8