3-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 523250
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H28N4O4/c28-22-16-25(23(29)18-7-6-12-26(30)13-18)14-21(31-17-19-8-4-5-11-24-19)15-27(22)20-9-2-1-3-10-20/h4-8,11-13,20-21H,1-3,9-10,14-17H2
• InChIKey: NYDHXAGLHWNHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 1-cyclohexyl-4-[(1-oxido-3-pyridinyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.390842
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1324699
• LogD (pH = 7.4): 0.14050792
• Log P: 0.14061144
• Molar Refractivity: 115.4778 cm^3
• Polarizability: 43.996666 Å^3
• Polar Surface Area: 89.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.67
• LOG S: -3.37
• Polar Surface Area: 89.68 Å^2
• Rotatable Bonds: 5