1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

• ChemBase ID: 434989
• Molecular Formular: C23H32N6O3
• Molecular Mass: 440.53858
• Monoisotopic Mass: 440.25358891
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C23H32N6O3/c30-22(10-6-12-28-18-24-17-26-28)27-13-21(32-16-19-7-4-5-11-25-19)14-29(23(31)15-27)20-8-2-1-3-9-20/h4-5,7,11,17-18,20-21H,1-3,6,8-10,12-16H2
• InChIKey: VOQNAUHUBULFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-(2-pyridinylmethoxy)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414843
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6974715
• LogD (pH = 7.4): 0.705749
• Log P: 0.70585555
• Molar Refractivity: 130.6827 cm^3
• Polarizability: 46.099987 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.75
• LOG S: -2.44
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8