1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(pyridine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 328751
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)c2cnccc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cccnc1)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H28N4O3/c28-22-16-26(23(29)19-7-5-11-25-13-19)14-21(30-17-18-6-4-10-24-12-18)15-27(22)20-8-2-1-3-9-20/h4-7,10-13,20-21H,1-3,8-9,14-17H2
• InChIKey: LJBTWLUZSJWLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(pyridine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(pyridine-3-carbonyl)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-(3-pyridinylcarbonyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402056
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2542568
• LogD (pH = 7.4): 1.3184091
• Log P: 1.3192965
• Molar Refractivity: 112.6877 cm^3
• Polarizability: 43.50866 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -2.39
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5